benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol

C51H47BrN2O15 — CID 157431070

IUPACbenzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol
SMILESCOc1ccc(O)cc1.N#Cc1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.Oc1ccc(Br)cc1.Oc1ccc(O)cc1.Oc1cccc(O)c1.Oc1ccccc1
InChIInChI=1S/C7H5NO.C7H6O3.C7H8O2.C6H5BrO.C6H5NO3.2C6H6O2.C6H6O/c8-5-6-1-3-7(9)4-2-6;8-6-3-1-5(2-4-6)7(9)10;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5;8-6-3-1-5(2-4-6)7(9)10;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-4,9H;1-4,8H,(H,9,10);2-5,8H,1H3;1-4,8H;1-4,8H;2*1-4,7-8H;1-5,7H
InChIKeyBQNRYVTUAAREDI-UHFFFAOYSA-N
MW1007.84 g/mol
LogP10.80
Rot. Bonds3

About benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol

benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol (PubChem CID 157431070) has the molecular formula C51H47BrN2O15 and a molecular weight of 1007.84 g/mol. Its IUPAC name is benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol.

Molecular Properties

Compound Namebenzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol
PubChem CID157431070
Molecular FormulaC51H47BrN2O15
Molecular Weight1007.84 g/mol
Exact Mass1006.22
IUPAC Namebenzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol
SMILESCOc1ccc(O)cc1.N#Cc1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.Oc1ccc(Br)cc1.Oc1ccc(O)cc1.Oc1cccc(O)c1.Oc1ccccc1
InChIInChI=1S/C7H5NO.C7H6O3.C7H8O2.C6H5BrO.C6H5NO3.2C6H6O2.C6H6O/c8-5-6-1-3-7(9)4-2-6;8-6-3-1-5(2-4-6)7(9)10;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5;8-6-3-1-5(2-4-6)7(9)10;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-4,9H;1-4,8H,(H,9,10);2-5,8H,1H3;1-4,8H;1-4,8H;2*1-4,7-8H;1-5,7H
InChIKeyBQNRYVTUAAREDI-UHFFFAOYSA-N
XLogP10.80
TPSA315.76 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001007.84
LogP ≤ 510.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
CID 16732361
CID 16732361
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
4-nitrobenzoic acid;trimethylsilane
CID 175438853
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
sodium;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzenesulfonamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzenesulfonate;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzoic acid;5-methoxy-2-[4-(4-nitrophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 159941509
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol?
The IUPAC name of benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol (CID 157431070) is benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol.
What is the SMILES notation for benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol?
The canonical SMILES for benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol is COc1ccc(O)cc1.N#Cc1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.Oc1ccc(Br)cc1.Oc1ccc(O)cc1.Oc1cccc(O)c1.Oc1ccccc1.
What is the InChIKey of benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol?
The InChIKey is BQNRYVTUAAREDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C7H6O3.C7H8O2.C6H5BrO.C6H5NO3.2C6H6O2.C6H6O/c8-5-6-1-3-7(9)4-2-6;8-6-3-1-5(2-4-6)7(9)10;1-9-7-4-2-6(8)3-5-7;7-5-1-3-6(8)4-2-5;8-6-3-1-5(2-4-6)7(9)10;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6/h1-4,9H;1-4,8H,(H,9,10);2-5,8H,1H3;1-4,8H;1-4,8H;2*1-4,7-8H;1-5,7H.
What are the key properties of benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol?
benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol has a molecular weight of 1007.84 g/mol, XLogP of 10.80, 3 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;benzene-1,4-diol;4-bromophenol;4-hydroxybenzoic acid;4-hydroxybenzonitrile;4-methoxyphenol;4-nitrophenol;phenol is sourced from PubChem (CID 157431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).