benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate

C16H12BrN3O2 — CID 86698188

IUPACbenzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1
InChIInChI=1S/C16H12BrN3O2/c17-14-7-6-12(8-18-14)15-19-9-13(20-15)16(21)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyFJAXYYPEKGVELH-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.59
Rot. Bonds4

About benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate

benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate (PubChem CID 86698188) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.19 g/mol. Its IUPAC name is benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
PubChem CID86698188
Molecular FormulaC16H12BrN3O2
Molecular Weight358.19 g/mol
Exact Mass357.01
IUPAC Namebenzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1
InChIInChI=1S/C16H12BrN3O2/c17-14-7-6-12(8-18-14)15-19-9-13(20-15)16(21)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyFJAXYYPEKGVELH-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-(6-bromo-3-pyridinyl)-1,3-oxazole-4-carboxylate
CID 46201474
benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
CID 90921024
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380
2-phenyl-1H-imidazole-5-carboxylic acid;hydrate
CID 2738138
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 141347115
N,N-dibenzyl-2-pyridin-3-yl-1H-imidazole-5-carboxamide
CID 59768233
2-(triazol-1-yl)ethyl 2-phenyl-1H-imidazole-5-carboxylate
CID 166337310
benzyl 4-deuterio-3-phenyl-1H-pyrazole-5-carboxylate
CID 134840457
benzyl 4-bromobenzoate
CID 603177
benzyl benzoate
CID 2345
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate?
The IUPAC name of benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate (CID 86698188) is benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate is O=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1.
What is the InChIKey of benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate?
The InChIKey is FJAXYYPEKGVELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c17-14-7-6-12(8-18-14)15-19-9-13(20-15)16(21)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20).
What are the key properties of benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate?
benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate has a molecular weight of 358.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 86698188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).