3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide

C103H94Br4N12O22 — CID 160807623

IUPAC3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
SMILESBr.COc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cccc(C(=O)O)c1.Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.NNc1ccc2c(c1)CCC2.Nc1ccc2c(c1)CCC2.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=[N+]([O-])c1cccc(Br)c1O.O=[N+]([O-])c1cccc(Br)c1O.Oc1ccccc1Br
InChIInChI=1S/C26H22N4O4.C14H11NO5.C14H13NO3.C13H11NO3.C9H12N2.C9H11N.2C6H4BrNO3.C6H5BrO.BrH/c1-15-23(25(32)30(29-15)20-12-11-16-5-2-6-17(16)14-20)28-27-22-10-4-9-21(24(22)31)18-7-3-8-19(13-18)26(33)34;1-20-13-11(6-3-7-12(13)15(18)19)9-4-2-5-10(8-9)14(16)17;1-18-13-11(6-3-7-12(13)15)9-4-2-5-10(8-9)14(16)17;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;10-11-9-5-4-7-2-1-3-8(7)6-9;10-9-5-4-7-2-1-3-8(7)6-9;2*7-4-2-1-3-5(6(4)9)8(10)11;7-5-3-1-2-4-6(5)8;/h3-4,7-14,29,31H,2,5-6H2,1H3,(H,33,34);2-8H,1H3,(H,16,17);2-8H,15H2,1H3,(H,16,17);1-7,15H,14H2,(H,16,17);4-6,11H,1-3,10H2;4-6H,1-3,10H2;2*1-3,9H;1-4,8H;1H/b28-27+;;;;;;;;;
InChIKeyOBCGKRFDBNJLOB-YFQONDDSSA-N
MW2171.56 g/mol
LogP23.48
Rot. Bonds17

About 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide

3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide (PubChem CID 160807623) has the molecular formula C103H94Br4N12O22 and a molecular weight of 2171.56 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide.

Molecular Properties

Compound Name3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
PubChem CID160807623
Molecular FormulaC103H94Br4N12O22
Molecular Weight2171.56 g/mol
Exact Mass2166.33
IUPAC Name3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
SMILESBr.COc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cccc(C(=O)O)c1.Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.NNc1ccc2c(c1)CCC2.Nc1ccc2c(c1)CCC2.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=[N+]([O-])c1cccc(Br)c1O.O=[N+]([O-])c1cccc(Br)c1O.Oc1ccccc1Br
InChIInChI=1S/C26H22N4O4.C14H11NO5.C14H13NO3.C13H11NO3.C9H12N2.C9H11N.2C6H4BrNO3.C6H5BrO.BrH/c1-15-23(25(32)30(29-15)20-12-11-16-5-2-6-17(16)14-20)28-27-22-10-4-9-21(24(22)31)18-7-3-8-19(13-18)26(33)34;1-20-13-11(6-3-7-12(13)15(18)19)9-4-2-5-10(8-9)14(16)17;1-18-13-11(6-3-7-12(13)15)9-4-2-5-10(8-9)14(16)17;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;10-11-9-5-4-7-2-1-3-8(7)6-9;10-9-5-4-7-2-1-3-8(7)6-9;2*7-4-2-1-3-5(6(4)9)8(10)11;7-5-3-1-2-4-6(5)8;/h3-4,7-14,29,31H,2,5-6H2,1H3,(H,33,34);2-8H,1H3,(H,16,17);2-8H,15H2,1H3,(H,16,17);1-7,15H,14H2,(H,16,17);4-6,11H,1-3,10H2;4-6H,1-3,10H2;2*1-3,9H;1-4,8H;1H/b28-27+;;;;;;;;;
InChIKeyOBCGKRFDBNJLOB-YFQONDDSSA-N
XLogP23.48
TPSA576.85 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002171.56
LogP ≤ 523.48
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide with MolForge

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Related Compounds

3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid
CID 157175732
3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
CID 157189071
3-(3-amino-2-hydroxyphenyl)benzoic acid;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;2-bromophenol;3-(dihydroxymethyl)benzoic acid;3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one;3-(2-hydroxy-3-nitrophenyl)benzoic acid;methane;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
CID 157955289
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid
CID 158712639
3-(3-amino-5-fluoro-2-hydroxyphenyl)benzoic acid;1-bromo-5-fluoro-2-methoxy-3-nitrobenzene;2-bromo-4-fluoro-6-nitrophenol;2-bromo-4-fluorophenol;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid;3-(5-fluoro-2-hydroxy-3-nitrophenyl)benzoic acid;3-(5-fluoro-2-methoxy-3-nitrophenyl)benzoic acid
CID 159116133
3-(3-amino-2-hydroxy-5-methylphenyl)benzoic acid;1-bromo-2-methoxy-5-methyl-3-nitrobenzene;2-bromo-4-methyl-6-nitrophenol;2-bromo-4-methylphenol;3-[2-hydroxy-5-methyl-3-[[5-methyl-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid;3-(2-hydroxy-5-methyl-3-nitrophenyl)benzoic acid;3-(2-methoxy-5-methyl-3-nitrophenyl)benzoic acid;5-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-4H-pyrazol-3-one;hydrochloride
CID 160795910
bis(2-aminoethanol);3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
CID 161981064
3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol;2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;methane;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide
CID 162125920

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide?
The IUPAC name of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide (CID 160807623) is 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide.
What is the SMILES notation for 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide?
The canonical SMILES for 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide is Br.COc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cccc(C(=O)O)c1.Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.NNc1ccc2c(c1)CCC2.Nc1ccc2c(c1)CCC2.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=[N+]([O-])c1cccc(Br)c1O.O=[N+]([O-])c1cccc(Br)c1O.Oc1ccccc1Br.
What is the InChIKey of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide?
The InChIKey is OBCGKRFDBNJLOB-YFQONDDSSA-N. The full InChI is InChI=1S/C26H22N4O4.C14H11NO5.C14H13NO3.C13H11NO3.C9H12N2.C9H11N.2C6H4BrNO3.C6H5BrO.BrH/c1-15-23(25(32)30(29-15)20-12-11-16-5-2-6-17(16)14-20)28-27-22-10-4-9-21(24(22)31)18-7-3-8-19(13-18)26(33)34;1-20-13-11(6-3-7-12(13)15(18)19)9-4-2-5-10(8-9)14(16)17;1-18-13-11(6-3-7-12(13)15)9-4-2-5-10(8-9)14(16)17;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17;10-11-9-5-4-7-2-1-3-8(7)6-9;10-9-5-4-7-2-1-3-8(7)6-9;2*7-4-2-1-3-5(6(4)9)8(10)11;7-5-3-1-2-4-6(5)8;/h3-4,7-14,29,31H,2,5-6H2,1H3,(H,33,34);2-8H,1H3,(H,16,17);2-8H,15H2,1H3,(H,16,17);1-7,15H,14H2,(H,16,17);4-6,11H,1-3,10H2;4-6H,1-3,10H2;2*1-3,9H;1-4,8H;1H/b28-27+;;;;;;;;;.
What are the key properties of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide?
3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide has a molecular weight of 2171.56 g/mol, XLogP of 23.48, 17 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-(3-amino-2-methoxyphenyl)benzoic acid;bis(2-bromo-6-nitrophenol);2-bromophenol;2,3-dihydro-1H-inden-5-amine;2,3-dihydro-1H-inden-5-ylhydrazine;3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide is sourced from PubChem (CID 160807623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).