2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid

C17H14N2O5 — CID 46708443

IUPAC2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid
SMILESCC(=O)/C(=N\c1ccccc1C(=O)O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H14N2O5/c1-10(20)15(18-13-8-4-2-6-11(13)16(21)22)19-14-9-5-3-7-12(14)17(23)24/h2-9H,1H3,(H,18,19)(H,21,22)(H,23,24)
InChIKeyVVPUOJPZRNEHGK-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.81
Rot. Bonds5

About 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid

2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid (PubChem CID 46708443) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid
PubChem CID46708443
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid
SMILESCC(=O)/C(=N\c1ccccc1C(=O)O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H14N2O5/c1-10(20)15(18-13-8-4-2-6-11(13)16(21)22)19-14-9-5-3-7-12(14)17(23)24/h2-9H,1H3,(H,18,19)(H,21,22)(H,23,24)
InChIKeyVVPUOJPZRNEHGK-UHFFFAOYSA-N
XLogP2.81
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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2-[[2-(methylamino)benzoyl]amino]benzoic acid
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2-[[C-acetyl-N-(2-hydroxyanilino)carbonimidoyl]diazenyl]benzoic acid
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2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
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2-(3-hydroxypentan-3-ylamino)benzoic acid
CID 175069795
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
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2-[(2,6-dimethylbenzoyl)amino]benzoic acid
CID 107999955
CID 66717184
CID 66717184
2-[[(2R)-2,3,3,3-tetrafluoro-2-methoxypropanoyl]amino]benzoic acid
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2-[[2-(4-acetamidophenyl)acetyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid?
The IUPAC name of 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid (CID 46708443) is 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid is CC(=O)/C(=N\c1ccccc1C(=O)O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid?
The InChIKey is VVPUOJPZRNEHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-10(20)15(18-13-8-4-2-6-11(13)16(21)22)19-14-9-5-3-7-12(14)17(23)24/h2-9H,1H3,(H,18,19)(H,21,22)(H,23,24).
What are the key properties of 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid?
2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-acetyl-N-(2-carboxyphenyl)carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46708443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).