1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid

C13H13N3O4 — CID 107468863

IUPAC1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESCOc1cccc(C#N)c1NC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C13H13N3O4/c1-20-9-4-2-3-8(7-14)10(9)15-12(19)16-13(5-6-13)11(17)18/h2-4H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKMNJGYKOBSSCMG-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.31
Rot. Bonds4

About 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid

1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 107468863) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID107468863
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESCOc1cccc(C#N)c1NC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C13H13N3O4/c1-20-9-4-2-3-8(7-14)10(9)15-12(19)16-13(5-6-13)11(17)18/h2-4H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKMNJGYKOBSSCMG-UHFFFAOYSA-N
XLogP1.31
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(2-cyano-6-methoxyphenyl)cyclobutane-1-carboxamide
CID 107468358
N-(2-cyano-6-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107467908
N-(2-cyano-6-methoxyphenyl)azepane-1-carboxamide
CID 107467260
1-butyl-3-(2-cyano-6-methoxyphenyl)urea
CID 107467258
1-(2-chlorophenyl)-3-(2-cyano-6-methoxyphenyl)urea
CID 107468189
2-[(2-cyano-6-methoxyphenyl)carbamoylamino]pent-4-enoic acid
CID 107468882
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
1-(2-cyano-6-methoxyphenyl)-3-pentylurea
CID 10377977
1-(aminomethyl)-N-(2-cyano-6-methoxyphenyl)cyclohexane-1-carboxamide
CID 107467865
N-(2-cyano-6-methoxyphenyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 107467988
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
N-(2-cyano-6-methoxyphenyl)-2-phenylsulfanylacetamide
CID 107467897

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid (CID 107468863) is 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid is COc1cccc(C#N)c1NC(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is KMNJGYKOBSSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-9-4-2-3-8(7-14)10(9)15-12(19)16-13(5-6-13)11(17)18/h2-4H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107468863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).