2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid

C16H12N2O5 — CID 169354673

IUPAC2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1N=C=O
InChIInChI=1S/C16H12N2O5/c1-9-2-3-10(6-13(9)17-8-19)15(21)18-11-4-5-14(20)12(7-11)16(22)23/h2-7,20H,1H3,(H,18,21)(H,22,23)
InChIKeySJKOBSRGFHLKRL-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.62
Rot. Bonds4

About 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid

2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid (PubChem CID 169354673) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
PubChem CID169354673
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1N=C=O
InChIInChI=1S/C16H12N2O5/c1-9-2-3-10(6-13(9)17-8-19)15(21)18-11-4-5-14(20)12(7-11)16(22)23/h2-7,20H,1H3,(H,18,21)(H,22,23)
InChIKeySJKOBSRGFHLKRL-UHFFFAOYSA-N
XLogP2.62
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
CID 168609446
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467
2-fluoro-5-[(3-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 60825323
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
2-hydroxy-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43353119
4-[(3-chloro-4-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 28669002
5-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 104850638
5-[(2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 63654708
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
N-(3-chloro-4-methylphenyl)-4-hydroxy-3-methylbenzamide
CID 103951695
N-(3,4-dimethylphenyl)-2-isocyanatobenzamide
CID 169352747
5-[(5-chloro-2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 63653834

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid (CID 169354673) is 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1N=C=O.
What is the InChIKey of 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid?
The InChIKey is SJKOBSRGFHLKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-9-2-3-10(6-13(9)17-8-19)15(21)18-11-4-5-14(20)12(7-11)16(22)23/h2-7,20H,1H3,(H,18,21)(H,22,23).
What are the key properties of 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid?
2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 169354673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).