1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H12BrNO4 — CID 62096794

IUPAC1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12BrNO4/c1-18-9-3-2-7(13)6-8(9)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYHFSFAAILJYILW-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.26
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096794) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096794
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1NC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C12H12BrNO4/c1-18-9-3-2-7(13)6-8(9)14-10(15)12(4-5-12)11(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYHFSFAAILJYILW-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 ≤ 500314.13
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

N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80588952
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
1-N-(3-bromophenyl)-1-N'-(2-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108982976
N-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63142327
1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107800299
1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 103416460
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62096794) is 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is COc1ccc(Br)cc1NC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YHFSFAAILJYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-18-9-3-2-7(13)6-8(9)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-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.13 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-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).