1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid

C12H10ClN3O3 — CID 107809312

IUPAC1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NC2(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O3/c13-8-5-7(6-14)1-2-9(8)15-11(19)16-12(3-4-12)10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyYKPGVMXACZGAOB-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.95
Rot. Bonds3

About 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid

1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 107809312) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID107809312
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NC2(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C12H10ClN3O3/c13-8-5-7(6-14)1-2-9(8)15-11(19)16-12(3-4-12)10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,15,16,19)
InChIKeyYKPGVMXACZGAOB-UHFFFAOYSA-N
XLogP1.95
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 104849714
1-[(2,4-dichlorophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81160963
1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 65464806
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide
CID 107808130
1-(aminomethyl)-N-(2-chloro-4-cyanophenyl)cyclobutane-1-carboxamide
CID 107808093

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid (CID 107809312) is 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is N#Cc1ccc(NC(=O)NC2(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is YKPGVMXACZGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-8-5-7(6-14)1-2-9(8)15-11(19)16-12(3-4-12)10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid?
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 279.68 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107809312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).