1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide

C12H12BrN3O — CID 1240012

IUPAC1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cn(CCBr)cn1
InChIInChI=1S/C12H12BrN3O/c13-6-7-16-8-11(14-9-16)12(17)15-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,17)
InChIKeyNWGDAOWQNQVSQW-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.53
Rot. Bonds4

About 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide

1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide (PubChem CID 1240012) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide
PubChem CID1240012
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cn(CCBr)cn1
InChIInChI=1S/C12H12BrN3O/c13-6-7-16-8-11(14-9-16)12(17)15-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,17)
InChIKeyNWGDAOWQNQVSQW-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide?
The IUPAC name of 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide (CID 1240012) is 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide.
What is the SMILES notation for 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide?
The canonical SMILES for 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide is O=C(Nc1ccccc1)c1cn(CCBr)cn1.
What is the InChIKey of 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide?
The InChIKey is NWGDAOWQNQVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-6-7-16-8-11(14-9-16)12(17)15-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,17).
What are the key properties of 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide?
1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide has a molecular weight of 294.15 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-N-phenylimidazole-4-carboxamide is sourced from PubChem (CID 1240012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).