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

C91H88Br4N10O19 — CID 157189071

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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide (PubChem CID 157189071) has the molecular formula C91H88Br4N10O19 and a molecular weight of 1945.37 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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157189071
• Molecular Formula: C91H88Br4N10O19
• Molecular Weight: 1945.37 g/mol
• Exact Mass: 1940.30
• IUPAC Name: 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
• SMILES: Br.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.NNc1ccc2c(c1)CCC2.Nc1ccc2c(c1)CCC2.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.O=[N+]([O-])c1cccc(Br)c1O.Oc1ccccc1Br
• InChI: InChI=1S/C14H11NO5.C14H13NO3.C13H14N2O.C13H11NO3.C9H12N2.C9H11N.C7H6BrNO3.C6H4BrNO3.C6H5BrO.BrH/c1-20-13-11(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;/h2-8H,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;1H
• InChIKey: LQXPGIPBINLDQE-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 478.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.37
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide (CID 157189071) 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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide is Br.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.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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide?

The InChIKey is LQXPGIPBINLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5.C14H13NO3.C13H14N2O.C13H11NO3.C9H12N2.C9H11N.C7H6BrNO3.C6H4BrNO3.C6H5BrO.BrH/c1-20-13-11(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;/h2-8H,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;1H.

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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide has a molecular weight of 1945.37 g/mol, XLogP of 20.62, 14 rotatable bonds, 11 hydrogen bond donors, and 22 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;2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-4H-pyrazol-3-one;3-(2-methoxy-3-nitrophenyl)benzoic acid;hydrobromide is sourced from PubChem (CID 157189071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).