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

C11H8BrCl2NO3 — CID 114002064

IUPAC1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C11H8BrCl2NO3/c12-5-1-2-6(8(14)7(5)13)15-9(16)11(3-4-11)10(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18)
InChIKeyHUCGXCDLYFZZNF-UHFFFAOYSA-N
MW353.00 g/mol
LogP3.56
Rot. Bonds3

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

1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114002064) has the molecular formula C11H8BrCl2NO3 and a molecular weight of 353.00 g/mol. Its IUPAC name is 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114002064
Molecular FormulaC11H8BrCl2NO3
Molecular Weight353.00 g/mol
Exact Mass350.91
IUPAC Name1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C11H8BrCl2NO3/c12-5-1-2-6(8(14)7(5)13)15-9(16)11(3-4-11)10(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18)
InChIKeyHUCGXCDLYFZZNF-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.00
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,3-dichlorophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114001899
1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107791928
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
N-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidine-3-carboxamide
CID 107790194
1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107615292
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104576281
1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181821
1-[(2-chloro-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103552439
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653
1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034929
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 114002064) is 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2ccc(Br)c(Cl)c2Cl)CC1.
What is the InChIKey of 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HUCGXCDLYFZZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2NO3/c12-5-1-2-6(8(14)7(5)13)15-9(16)11(3-4-11)10(17)18/h1-2H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.00 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114002064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).