3-chloro-5-(oxolane-3-carbonylamino)benzoic acid

C12H12ClNO4 — CID 81361980

IUPAC3-chloro-5-(oxolane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)C2CCOC2)c1
InChIInChI=1S/C12H12ClNO4/c13-9-3-8(12(16)17)4-10(5-9)14-11(15)7-1-2-18-6-7/h3-5,7H,1-2,6H2,(H,14,15)(H,16,17)
InChIKeyLARWVONSECSUKU-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.01
Rot. Bonds3

About 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid

3-chloro-5-(oxolane-3-carbonylamino)benzoic acid (PubChem CID 81361980) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(oxolane-3-carbonylamino)benzoic acid
PubChem CID81361980
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name3-chloro-5-(oxolane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)C2CCOC2)c1
InChIInChI=1S/C12H12ClNO4/c13-9-3-8(12(16)17)4-10(5-9)14-11(15)7-1-2-18-6-7/h3-5,7H,1-2,6H2,(H,14,15)(H,16,17)
InChIKeyLARWVONSECSUKU-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
N-(3,5-dimethylphenyl)oxolane-3-carboxamide
CID 47443287
3-chloro-5-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192367
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294
N-(3-acetylphenyl)oxolane-3-carboxamide
CID 61276696
3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914413
N-(4-tert-butylphenyl)oxolane-3-carboxamide
CID 47443367
N-(5-acetyl-2-chlorophenyl)oxolane-3-carboxamide
CID 71969033
3-chloro-5-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]benzoic acid
CID 126794812
N-(5-amino-2-chlorophenyl)oxolane-3-carboxamide
CID 61272362
N-(4-chloro-2-iodophenyl)oxolane-3-carboxamide
CID 103766842

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid?
The IUPAC name of 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid (CID 81361980) is 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid is O=C(O)c1cc(Cl)cc(NC(=O)C2CCOC2)c1.
What is the InChIKey of 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid?
The InChIKey is LARWVONSECSUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-3-8(12(16)17)4-10(5-9)14-11(15)7-1-2-18-6-7/h3-5,7H,1-2,6H2,(H,14,15)(H,16,17).
What are the key properties of 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid?
3-chloro-5-(oxolane-3-carbonylamino)benzoic acid has a molecular weight of 269.68 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(oxolane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 81361980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).