3-chloro-2-(oxolane-2-carbonylamino)benzoic acid

C12H12ClNO4 — CID 90792803

IUPAC3-chloro-2-(oxolane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1NC(=O)C1CCCO1
InChIInChI=1S/C12H12ClNO4/c13-8-4-1-3-7(12(16)17)10(8)14-11(15)9-5-2-6-18-9/h1,3-4,9H,2,5-6H2,(H,14,15)(H,16,17)
InChIKeyHEHRCXWNPSBYFD-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.16
Rot. Bonds3

About 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid

3-chloro-2-(oxolane-2-carbonylamino)benzoic acid (PubChem CID 90792803) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(oxolane-2-carbonylamino)benzoic acid
PubChem CID90792803
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name3-chloro-2-(oxolane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1NC(=O)C1CCCO1
InChIInChI=1S/C12H12ClNO4/c13-8-4-1-3-7(12(16)17)10(8)14-11(15)9-5-2-6-18-9/h1,3-4,9H,2,5-6H2,(H,14,15)(H,16,17)
InChIKeyHEHRCXWNPSBYFD-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dichlorophenyl)oxolane-2-carboxamide
CID 3155144
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462421
(2S)-N-(2-bromo-3-chlorophenyl)oxolane-2-carboxamide
CID 103479904
N-(2,6-dimethylphenyl)oxolane-2-carboxamide
CID 3155119
N-phenyloxolane-2-carboxamide
CID 3453643
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-(3-chloro-2-methylphenyl)oxane-2-carboxamide
CID 110859024
(2R)-N-[3-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide
CID 38324677
3,5-dichloro-4-(oxolane-2-carbonylamino)benzenesulfonyl chloride
CID 43103226
2-hydroxy-4-(oxolane-2-carbonylamino)benzoic acid
CID 16775215

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid?
The IUPAC name of 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid (CID 90792803) is 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid is O=C(O)c1cccc(Cl)c1NC(=O)C1CCCO1.
What is the InChIKey of 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid?
The InChIKey is HEHRCXWNPSBYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-8-4-1-3-7(12(16)17)10(8)14-11(15)9-5-2-6-18-9/h1,3-4,9H,2,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid?
3-chloro-2-(oxolane-2-carbonylamino)benzoic acid has a molecular weight of 269.68 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(oxolane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 90792803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).