1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12ClNO4 — CID 115181821

IUPAC1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-18-7-2-3-9(8(13)6-7)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyKPRDVTLAJXAWGM-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.15
Rot. Bonds4

About 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115181821) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115181821
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-18-7-2-3-9(8(13)6-7)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyKPRDVTLAJXAWGM-UHFFFAOYSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-(2-chloro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 115189617
N-(2-chloro-4-methoxyphenyl)-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 86857924
(2-chloro-4-methoxyphenyl)carbamothioic S-acid
CID 115169707
1-N'-(2,4-dimethoxyphenyl)-1-N-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983060
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
1-N'-(2,4-dimethoxyphenyl)-1-N-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981413
1-N-(4-acetamidophenyl)-1-N'-(2,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983308
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
N-(2-chloro-4-methoxyphenyl)-2-phenylcyclopropane-1-carboxamide
CID 86857978
N-(2-chloro-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 115178559
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 115181821) is 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is COc1ccc(NC(=O)C2(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KPRDVTLAJXAWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-7-2-3-9(8(13)6-7)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115181821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).