N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide

C13H14BrN3O — CID 107975155

IUPACN-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCC(Br)c1ccccc1NC(=O)c1cn(C)cn1
InChIInChI=1S/C13H14BrN3O/c1-9(14)10-5-3-4-6-11(10)16-13(18)12-7-17(2)8-15-12/h3-9H,1-2H3,(H,16,18)
InChIKeyGXWPTZDHGYYYBD-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.13
Rot. Bonds3

About N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide

N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 107975155) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide
PubChem CID107975155
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide
SMILESCC(Br)c1ccccc1NC(=O)c1cn(C)cn1
InChIInChI=1S/C13H14BrN3O/c1-9(14)10-5-3-4-6-11(10)16-13(18)12-7-17(2)8-15-12/h3-9H,1-2H3,(H,16,18)
InChIKeyGXWPTZDHGYYYBD-UHFFFAOYSA-N
XLogP3.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-chloroethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975038
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103858088
N-[2-(ethylaminomethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973168
N-[2-(1-bromoethyl)phenyl]-2-hydroxybenzamide
CID 114315539
N-(3-bromo-4-pyridinyl)-1-methylimidazole-4-carboxamide
CID 103874377
4-bromo-N-[2-(1-bromoethyl)phenyl]benzamide
CID 114315538
N-[2-(1-bromoethyl)phenyl]furan-3-carboxamide
CID 114315425
N-(2-bromo-5-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 103860189
1,4-dimethyl-N-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110858040
1,5-dimethyl-N-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110685790
N-(4-amino-2-chlorophenyl)-1-methylimidazole-4-carboxamide
CID 114022425
N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide (CID 107975155) is N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide is CC(Br)c1ccccc1NC(=O)c1cn(C)cn1.
What is the InChIKey of N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is GXWPTZDHGYYYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9(14)10-5-3-4-6-11(10)16-13(18)12-7-17(2)8-15-12/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide?
N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107975155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).