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

C13H12BrN3O3 — CID 107792131

IUPAC1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NCC2(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C13H12BrN3O3/c14-9-5-8(6-15)1-2-10(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)
InChIKeyALLGUBHOPUTJRG-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.31
Rot. Bonds4

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

1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 107792131) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID107792131
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)NCC2(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C13H12BrN3O3/c14-9-5-8(6-15)1-2-10(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)
InChIKeyALLGUBHOPUTJRG-UHFFFAOYSA-N
XLogP2.31
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107791928
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
N-(2-bromo-4-cyanophenyl)-4-hydroxybutanamide
CID 79200804
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
2-(1-aminocyclohexyl)-N-(2-bromo-4-cyanophenyl)acetamide
CID 64685034
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 107792131) is 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(NC(=O)NCC2(C(=O)O)CC2)c(Br)c1.
What is the InChIKey of 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ALLGUBHOPUTJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-9-5-8(6-15)1-2-10(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-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 338.16 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107792131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).