1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C12H11BrCl2N2O3 — CID 107791928

IUPAC1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H11BrCl2N2O3/c13-6-1-2-7(9(15)8(6)14)17-11(20)16-5-12(3-4-12)10(18)19/h1-2H,3-5H2,(H,18,19)(H2,16,17,20)
InChIKeyXVUISRGBLIFQLB-UHFFFAOYSA-N
MW382.04 g/mol
LogP3.74
Rot. Bonds4

About 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 107791928) has the molecular formula C12H11BrCl2N2O3 and a molecular weight of 382.04 g/mol. Its IUPAC name is 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID107791928
Molecular FormulaC12H11BrCl2N2O3
Molecular Weight382.04 g/mol
Exact Mass379.93
IUPAC Name1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H11BrCl2N2O3/c13-6-1-2-7(9(15)8(6)14)17-11(20)16-5-12(3-4-12)10(18)19/h1-2H,3-5H2,(H,18,19)(H2,16,17,20)
InChIKeyXVUISRGBLIFQLB-UHFFFAOYSA-N
XLogP3.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.04
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 103480827
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
1-[[(2-bromo-4-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107792131
1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114002064
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 107791928) is 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XVUISRGBLIFQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2O3/c13-6-1-2-7(9(15)8(6)14)17-11(20)16-5-12(3-4-12)10(18)19/h1-2H,3-5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 382.04 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107791928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).