2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid

C17H13NO5 — CID 2146567

IUPAC2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
SMILESO=C1O[C@@H](C(=O)Nc2ccccc2C(=O)O)Cc2ccccc21
InChIInChI=1S/C17H13NO5/c19-15(18-13-8-4-3-7-12(13)16(20)21)14-9-10-5-1-2-6-11(10)17(22)23-14/h1-8,14H,9H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyBZGXWFYACBINND-CQSZACIVSA-N
MW311.29 g/mol
LogP2.11
Rot. Bonds3

About 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid

2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid (PubChem CID 2146567) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
PubChem CID2146567
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
SMILESO=C1O[C@@H](C(=O)Nc2ccccc2C(=O)O)Cc2ccccc21
InChIInChI=1S/C17H13NO5/c19-15(18-13-8-4-3-7-12(13)16(20)21)14-9-10-5-1-2-6-11(10)17(22)23-14/h1-8,14H,9H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyBZGXWFYACBINND-CQSZACIVSA-N
XLogP2.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 41093830
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
(3R)-N-(1H-indol-4-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94797600
(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 99819496
(3S)-1-oxo-N-(2-pyrazol-1-yl-3-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 39167010
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid (CID 2146567) is 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid is O=C1O[C@@H](C(=O)Nc2ccccc2C(=O)O)Cc2ccccc21.
What is the InChIKey of 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid?
The InChIKey is BZGXWFYACBINND-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13NO5/c19-15(18-13-8-4-3-7-12(13)16(20)21)14-9-10-5-1-2-6-11(10)17(22)23-14/h1-8,14H,9H2,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid?
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2146567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).