1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C13H12ClN3O3 — CID 115451717

IUPAC1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H12ClN3O3/c14-9-2-1-8(6-15)10(5-9)17-12(20)16-7-13(3-4-13)11(18)19/h1-2,5H,3-4,7H2,(H,18,19)(H2,16,17,20)
InChIKeySFSUIUAAPDTAIS-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.20
Rot. Bonds4

About 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451717) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451717
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(Cl)cc1NC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H12ClN3O3/c14-9-2-1-8(6-15)10(5-9)17-12(20)16-7-13(3-4-13)11(18)19/h1-2,5H,3-4,7H2,(H,18,19)(H2,16,17,20)
InChIKeySFSUIUAAPDTAIS-UHFFFAOYSA-N
XLogP2.20
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
1-(aminomethyl)-N-(5-chloro-2-cyanophenyl)cyclopentane-1-carboxamide
CID 115434808
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
CID 65224623
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107792131
5-[(5-chloro-2-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82013183
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
1-(5-chloro-2-cyanophenyl)-3-(2-fluorophenyl)urea
CID 64918546
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115451717) is 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(Cl)cc1NC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SFSUIUAAPDTAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-9-2-1-8(6-15)10(5-9)17-12(20)16-7-13(3-4-13)11(18)19/h1-2,5H,3-4,7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).