1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C12H12BrClN2O3 — CID 103480827

IUPAC1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1cccc(Cl)c1Br
InChIInChI=1S/C12H12BrClN2O3/c13-9-7(14)2-1-3-8(9)16-11(19)15-6-12(4-5-12)10(17)18/h1-3H,4-6H2,(H,17,18)(H2,15,16,19)
InChIKeyWFKCNEHMHUPVSA-UHFFFAOYSA-N
MW347.60 g/mol
LogP3.09
Rot. Bonds4

About 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 103480827) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID103480827
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1cccc(Cl)c1Br
InChIInChI=1S/C12H12BrClN2O3/c13-9-7(14)2-1-3-8(9)16-11(19)15-6-12(4-5-12)10(17)18/h1-3H,4-6H2,(H,17,18)(H2,15,16,19)
InChIKeyWFKCNEHMHUPVSA-UHFFFAOYSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
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
2-[1-[(2-bromo-3-chlorophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 103480776
2-[1-[(2-bromo-3-chlorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 103480781
1-(2-bromo-3-chlorophenyl)-3-(2,2-difluoroethyl)urea
CID 99834350
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
CID 99834298
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451488
2-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 103480889

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 103480827) is 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)Nc1cccc(Cl)c1Br.
What is the InChIKey of 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WFKCNEHMHUPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c13-9-7(14)2-1-3-8(9)16-11(19)15-6-12(4-5-12)10(17)18/h1-3H,4-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 347.60 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103480827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).