1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12BrNO4 — CID 82860618

IUPAC1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(=O)C2(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C12H12BrNO4/c1-18-9-6-7(2-3-8(9)13)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyRGENYLLGKFRYOZ-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.26
Rot. Bonds4

About 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 82860618) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID82860618
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(=O)C2(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C12H12BrNO4/c1-18-9-6-7(2-3-8(9)13)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyRGENYLLGKFRYOZ-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 82858720
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 103416460
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-amino-N-(4-bromo-3-methoxyphenyl)-3-methyloxolane-3-carboxamide
CID 82868045
N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 82861189
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945585
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
3,5-dibromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 107980534

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 82860618) is 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is COc1cc(NC(=O)C2(C(=O)O)CC2)ccc1Br.
What is the InChIKey of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is RGENYLLGKFRYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-18-9-6-7(2-3-8(9)13)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.14 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82860618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).