2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol

C132H114Br3Cl5N8O39 — CID 161351869

IUPAC2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol
SMILESCC(=O)Oc1ccccc1O.COc1ccc(O)cc1.COc1cccc(O)c1.Cc1ccc(O)cc1.Cc1cccc(O)c1.N#Cc1ccccc1O.O=C=O.O=C=O.O=Cc1ccccc1O.O=[N+]([O-])c1ccc(O)c(Cl)c1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1Cl.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1ccccc1O.Oc1ccc(Br)cc1.Oc1ccc(Cl)cc1.Oc1cccc(Br)c1.Oc1cccc(Cl)c1.Oc1ccccc1Br.Oc1ccccc1Cl.[C-]#[N+]c1ccc(O)cc1.[C-]#[N+]c1cccc(O)c1
InChIInChI=1S/C8H8O3.3C7H5NO.2C7H8O2.C7H6O2.2C7H8O.3C6H5BrO.2C6H4ClNO3.3C6H5ClO.3C6H5NO3.2CO2/c1-6(9)11-8-5-3-2-4-7(8)10;1-8-6-2-4-7(9)5-3-6;1-8-6-3-2-4-7(9)5-6;8-5-6-3-1-2-4-7(6)9;1-9-7-4-2-6(8)3-5-7;1-9-7-4-2-3-6(8)5-7;8-5-6-3-1-2-4-7(6)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-3-4(9)1-2-6(5)8(10)11;7-5-3-4(8(10)11)1-2-6(5)9;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;2*2-1-3/h2-5,10H,1H3;2*2-5,9H;1-4,9H;2*2-5,8H,1H3;1-5,9H;2*2-5,8H,1H3;3*1-4,8H;2*1-3,9H;3*1-4,8H;3*1-4,8H;;
InChIKeyVOAKQQJOOSBDJF-UHFFFAOYSA-N
MW2853.36 g/mol
LogP33.12
Rot. Bonds9

About 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol

2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol (PubChem CID 161351869) has the molecular formula C132H114Br3Cl5N8O39 and a molecular weight of 2853.36 g/mol. Its IUPAC name is 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol.

Molecular Properties

Compound Name2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol
PubChem CID161351869
Molecular FormulaC132H114Br3Cl5N8O39
Molecular Weight2853.36 g/mol
Exact Mass2846.32
IUPAC Name2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol
SMILESCC(=O)Oc1ccccc1O.COc1ccc(O)cc1.COc1cccc(O)c1.Cc1ccc(O)cc1.Cc1cccc(O)c1.N#Cc1ccccc1O.O=C=O.O=C=O.O=Cc1ccccc1O.O=[N+]([O-])c1ccc(O)c(Cl)c1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1Cl.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1ccccc1O.Oc1ccc(Br)cc1.Oc1ccc(Cl)cc1.Oc1cccc(Br)c1.Oc1cccc(Cl)c1.Oc1ccccc1Br.Oc1ccccc1Cl.[C-]#[N+]c1ccc(O)cc1.[C-]#[N+]c1cccc(O)c1
InChIInChI=1S/C8H8O3.3C7H5NO.2C7H8O2.C7H6O2.2C7H8O.3C6H5BrO.2C6H4ClNO3.3C6H5ClO.3C6H5NO3.2CO2/c1-6(9)11-8-5-3-2-4-7(8)10;1-8-6-2-4-7(9)5-3-6;1-8-6-3-2-4-7(9)5-6;8-5-6-3-1-2-4-7(6)9;1-9-7-4-2-6(8)3-5-7;1-9-7-4-2-3-6(8)5-7;8-5-6-3-1-2-4-7(6)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-3-4(9)1-2-6(5)8(10)11;7-5-3-4(8(10)11)1-2-6(5)9;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;2*2-1-3/h2-5,10H,1H3;2*2-5,9H;1-4,9H;2*2-5,8H,1H3;1-5,9H;2*2-5,8H,1H3;3*1-4,8H;2*1-3,9H;3*1-4,8H;3*1-4,8H;;
InChIKeyVOAKQQJOOSBDJF-UHFFFAOYSA-N
XLogP33.12
TPSA782.92 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds9
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002853.36
LogP ≤ 533.12
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol with MolForge

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Related Compounds

[4-[(E)-3-aminoprop-1-enyl]phenyl]methanol;(E)-3-(2-bromophenyl)prop-2-en-1-amine;(E)-3-(3-bromophenyl)prop-2-en-1-amine;(E)-3-(4-bromophenyl)prop-2-en-1-amine;(E)-3-(2-chlorophenyl)prop-2-en-1-amine;(E)-3-(3-chlorophenyl)prop-2-en-1-amine;(E)-3-(4-chlorophenyl)prop-2-en-1-amine;(E)-3-(2-fluorophenyl)prop-2-en-1-amine;(E)-3-(3-fluorophenyl)prop-2-en-1-amine;(E)-3-(4-fluorophenyl)prop-2-en-1-amine;(E)-3-(2-methoxyphenyl)prop-2-en-1-amine;(E)-3-(3-methoxyphenyl)prop-2-en-1-amine;(E)-3-(2-methylphenyl)prop-2-en-1-amine;(E)-3-(3-methylphenyl)prop-2-en-1-amine;(E)-3-(4-methylphenyl)prop-2-en-1-amine;(E)-3-(2-nitrophenyl)prop-2-en-1-amine;(E)-3-(3-nitrophenyl)prop-2-en-1-amine;(E)-3-(4-nitrophenyl)prop-2-en-1-amine
CID 160950580
4-[(E)-3-aminoprop-1-enyl]aniline;(E)-3-(2-bromophenyl)prop-2-en-1-amine;(E)-3-(3-bromophenyl)prop-2-en-1-amine;(E)-3-(4-bromophenyl)prop-2-en-1-amine;1-[(E)-but-1-enyl]-4-methylbenzene;(E)-3-(2-chlorophenyl)prop-2-en-1-amine;(E)-3-(3-chlorophenyl)prop-2-en-1-amine;(E)-3-(4-chlorophenyl)prop-2-en-1-amine;(E)-3-(2-nitrophenyl)prop-2-en-1-amine;(E)-3-(3-nitrophenyl)prop-2-en-1-amine;(E)-3-(4-nitrophenyl)prop-2-en-1-amine
CID 161187484
benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol
CID 157431070
bis(4-acetyl-2-methoxybenzonitrile);4-benzoyl-2-methoxybenzonitrile;1-bromo-2-methoxy-3-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;1-chloro-2-methylnaphthalene;2-chloro-1-methyl-4-phenylbenzene;2,4-dichloro-1-methylbenzene;2,6-dimethoxybenzonitrile;4-isocyano-2-methoxybenzonitrile;methane;1-methoxy-3-methylbenzene;1-methoxy-2-methylnaphthalene;2-methoxy-4-nitrobenzonitrile;3-(4-methylphenyl)pyridine
CID 165105819
CID 158704356
CID 158704356
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
(2-hydroxyphenyl) acetate;(3-hydroxyphenyl) acetate;(4-hydroxyphenyl) acetate;1-(2-hydroxyphenyl)ethanone;1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-methoxyphenol;3-methoxyphenol;4-methoxyphenol;methyl 2-hydroxybenzoate;methyl 3-hydroxybenzoate;methyl 4-hydroxybenzoate;2-methylphenol;3-methylphenol;4-methylphenol
CID 165024545
(E)-1-(2,3-dimethoxy-4-methylphenyl)-3-(2,4-dinitrophenyl)prop-2-en-1-one;(E)-1-(2,3-dimethoxy-4-methylphenyl)-3-(2-nitrophenyl)prop-2-en-1-one;(E)-1-(2,3-dimethoxy-4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one;(E)-1-(2,3-dimethoxy-4-methylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one;(E)-3-(2,4-dinitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one;(E)-3-(2,4-dinitrophenyl)-1-(4-methylphenyl)prop-2-en-1-one;(E)-1-(3-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 162223298
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene
CID 157475874
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266
3-bromophenol;1,3-dinitrobenzene
CID 174334115

Frequently Asked Questions

What is the IUPAC name of 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol?
The IUPAC name of 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol (CID 161351869) is 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol.
What is the SMILES notation for 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol?
The canonical SMILES for 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol is CC(=O)Oc1ccccc1O.COc1ccc(O)cc1.COc1cccc(O)c1.Cc1ccc(O)cc1.Cc1cccc(O)c1.N#Cc1ccccc1O.O=C=O.O=C=O.O=Cc1ccccc1O.O=[N+]([O-])c1ccc(O)c(Cl)c1.O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1Cl.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1ccccc1O.Oc1ccc(Br)cc1.Oc1ccc(Cl)cc1.Oc1cccc(Br)c1.Oc1cccc(Cl)c1.Oc1ccccc1Br.Oc1ccccc1Cl.[C-]#[N+]c1ccc(O)cc1.[C-]#[N+]c1cccc(O)c1.
What is the InChIKey of 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol?
The InChIKey is VOAKQQJOOSBDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.3C7H5NO.2C7H8O2.C7H6O2.2C7H8O.3C6H5BrO.2C6H4ClNO3.3C6H5ClO.3C6H5NO3.2CO2/c1-6(9)11-8-5-3-2-4-7(8)10;1-8-6-2-4-7(9)5-3-6;1-8-6-3-2-4-7(9)5-6;8-5-6-3-1-2-4-7(6)9;1-9-7-4-2-6(8)3-5-7;1-9-7-4-2-3-6(8)5-7;8-5-6-3-1-2-4-7(6)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-3-4(9)1-2-6(5)8(10)11;7-5-3-4(8(10)11)1-2-6(5)9;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;2*2-1-3/h2-5,10H,1H3;2*2-5,9H;1-4,9H;2*2-5,8H,1H3;1-5,9H;2*2-5,8H,1H3;3*1-4,8H;2*1-3,9H;3*1-4,8H;3*1-4,8H;;.
What are the key properties of 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol?
2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol has a molecular weight of 2853.36 g/mol, XLogP of 33.12, 9 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromophenol;3-bromophenol;4-bromophenol;bis(carbon dioxide);2-chloro-4-nitrophenol;3-chloro-4-nitrophenol;2-chlorophenol;3-chlorophenol;4-chlorophenol;2-hydroxybenzaldehyde;2-hydroxybenzonitrile;(2-hydroxyphenyl) acetate;3-isocyanophenol;4-isocyanophenol;3-methoxyphenol;4-methoxyphenol;3-methylphenol;4-methylphenol;2-nitrophenol;3-nitrophenol;4-nitrophenol is sourced from PubChem (CID 161351869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).