3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide

C13H12BrN3O — CID 77075664

IUPAC3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Br)NCc1cnc[nH]1
InChIInChI=1S/C13H12BrN3O/c14-12-4-2-1-3-10(12)5-6-13(18)16-8-11-7-15-9-17-11/h1-7,9H,8H2,(H,15,17)(H,16,18)
InChIKeyBLPKZDSLVQELMU-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide

3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide (PubChem CID 77075664) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
PubChem CID77075664
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Br)NCc1cnc[nH]1
InChIInChI=1S/C13H12BrN3O/c14-12-4-2-1-3-10(12)5-6-13(18)16-8-11-7-15-9-17-11/h1-7,9H,8H2,(H,15,17)(H,16,18)
InChIKeyBLPKZDSLVQELMU-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438
(E)-3-(4-aminophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 113290978
N-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616
3-(2-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 77022306
N-(1H-imidazol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77075442
N-(1H-imidazol-5-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77075428
3-[2-(1H-imidazol-5-ylmethylamino)phenyl]prop-2-enoic acid;dihydrochloride
CID 67780041
(E)-3-(2-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822395
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77075635
(E)-3-(2-bromophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649635
(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide
CID 115681477
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide (CID 77075664) is 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide is O=C(C=Cc1ccccc1Br)NCc1cnc[nH]1.
What is the InChIKey of 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide?
The InChIKey is BLPKZDSLVQELMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-12-4-2-1-3-10(12)5-6-13(18)16-8-11-7-15-9-17-11/h1-7,9H,8H2,(H,15,17)(H,16,18).
What are the key properties of 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide?
3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide has a molecular weight of 306.16 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 77075664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).