2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid

C15H11NO4 — CID 139074477

IUPAC2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C15H11NO4/c17-14(18)11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)15(19)20-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1
InChIKeyVAWIUWGDQXKJEU-ZDUSSCGKSA-N
MW269.26 g/mol
LogP2.67
Rot. Bonds3

About 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid

2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid (PubChem CID 139074477) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
PubChem CID139074477
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C15H11NO4/c17-14(18)11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)15(19)20-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1
InChIKeyVAWIUWGDQXKJEU-ZDUSSCGKSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
CID 43826879
(3S)-3-(2,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 710080
(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 40513894
3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
CID 7000033
1-ethyl-3-(3-oxo-1H-2-benzofuran-1-yl)urea
CID 121216854
3-methyl-2-[(3-oxo-1H-2-benzofuran-1-yl)amino]butanoic acid
CID 82533801
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496
3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one
CID 2818594
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
(3R)-3-(benzylamino)-3H-2-benzofuran-1-one
CID 35042035

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
The IUPAC name of 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid (CID 139074477) is 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid is O=C(O)c1ccccc1N[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
The InChIKey is VAWIUWGDQXKJEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11NO4/c17-14(18)11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)15(19)20-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid?
2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid is sourced from PubChem (CID 139074477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).