2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid

C12H12ClNO4 — CID 117027674

IUPAC2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc(Cl)c(NC2CC2C(=O)O)c1
InChIInChI=1S/C12H12ClNO4/c1-18-12(17)6-2-3-8(13)10(4-6)14-9-5-7(9)11(15)16/h2-4,7,9,14H,5H2,1H3,(H,15,16)
InChIKeyVYGCJSQNJYNOCP-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.01
Rot. Bonds4

About 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid

2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid (PubChem CID 117027674) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid
PubChem CID117027674
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1ccc(Cl)c(NC2CC2C(=O)O)c1
InChIInChI=1S/C12H12ClNO4/c1-18-12(17)6-2-3-8(13)10(4-6)14-9-5-7(9)11(15)16/h2-4,7,9,14H,5H2,1H3,(H,15,16)
InChIKeyVYGCJSQNJYNOCP-UHFFFAOYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 ≤ 104

Analyze 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic 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

methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 64761027
methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
CID 80559754
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
methyl 4-chloro-3-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]benzoate
CID 84569184
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]benzoate
CID 86851547
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid (CID 117027674) is 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid is COC(=O)c1ccc(Cl)c(NC2CC2C(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid?
The InChIKey is VYGCJSQNJYNOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-12(17)6-2-3-8(13)10(4-6)14-9-5-7(9)11(15)16/h2-4,7,9,14H,5H2,1H3,(H,15,16).
What are the key properties of 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid?
2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117027674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).