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

C120H122Br4N14O23 — CID 162125920

IUPAC3-(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
SMILESBr.C.C.C.CC1=NN(c2ccc3c(c2)CCC3)C(=O)C1.COc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(Br)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.Oc1ccccc1Br
InChIInChI=1S/C26H22N4O4.C14H11NO5.C14H13NO3.C13H14N2O.C13H11NO3.C9H12N2.C9H11N.C7H6BrNO3.C6H4BrNO3.C6H5BrO.3CH4.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;1-9-7-13(16)15(14-9)12-6-5-10-3-2-4-11(10)8-12;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;1-12-7-5(8)3-2-4-6(7)9(10)11;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);5-6,8H,2-4,7H2,1H3;1-7,15H,14H2,(H,16,17);4-6,11H,1-3,10H2;4-6H,1-3,10H2;2-4H,1H3;1-3,9H;1-4,8H;3*1H4;1H/b28-27+;;;;;;;;;;;;;
InChIKeyCSEPPGNYHYZZTQ-UDBKFJKJSA-N
MW2447.99 g/mol
LogP27.98
Rot. Bonds19

About 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

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 (PubChem CID 162125920) has the molecular formula C120H122Br4N14O23 and a molecular weight of 2447.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162125920
Molecular FormulaC120H122Br4N14O23
Molecular Weight2447.99 g/mol
Exact Mass2442.55
IUPAC Name3-(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
SMILESBr.C.C.C.CC1=NN(c2ccc3c(c2)CCC3)C(=O)C1.COc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(Br)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.Oc1ccccc1Br
InChIInChI=1S/C26H22N4O4.C14H11NO5.C14H13NO3.C13H14N2O.C13H11NO3.C9H12N2.C9H11N.C7H6BrNO3.C6H4BrNO3.C6H5BrO.3CH4.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;1-9-7-13(16)15(14-9)12-6-5-10-3-2-4-11(10)8-12;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;1-12-7-5(8)3-2-4-6(7)9(10)11;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);5-6,8H,2-4,7H2,1H3;1-7,15H,14H2,(H,16,17);4-6,11H,1-3,10H2;4-6H,1-3,10H2;2-4H,1H3;1-3,9H;1-4,8H;3*1H4;1H/b28-27+;;;;;;;;;;;;;
InChIKeyCSEPPGNYHYZZTQ-UDBKFJKJSA-N
XLogP27.98
TPSA598.52 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002447.99
LogP ≤ 527.98
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Br.C.C.C.CC1=NN(c2ccc3c(c2)CCC3)C(=O)C1.COc1c(-c2cccc(C(=O)O)c2)cccc1[N+](=O)[O-].COc1c(Br)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.Oc1ccccc1Br.
What is the InChIKey of 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?
The InChIKey is CSEPPGNYHYZZTQ-UDBKFJKJSA-N. The full InChI is InChI=1S/C26H22N4O4.C14H11NO5.C14H13NO3.C13H14N2O.C13H11NO3.C9H12N2.C9H11N.C7H6BrNO3.C6H4BrNO3.C6H5BrO.3CH4.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;1-9-7-13(16)15(14-9)12-6-5-10-3-2-4-11(10)8-12;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;1-12-7-5(8)3-2-4-6(7)9(10)11;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);5-6,8H,2-4,7H2,1H3;1-7,15H,14H2,(H,16,17);4-6,11H,1-3,10H2;4-6H,1-3,10H2;2-4H,1H3;1-3,9H;1-4,8H;3*1H4;1H/b28-27+;;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2447.99 g/mol, XLogP of 27.98, 19 rotatable bonds, 14 hydrogen bond donors, and 28 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;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 is sourced from PubChem (CID 162125920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).