methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

C16H15N3O2 — CID 176658212

IUPACmethyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3nc4cc(C#N)ccc4n3C)(C1)C2
InChIInChI=1S/C16H15N3O2/c1-19-12-4-3-10(6-17)5-11(12)18-13(19)15-7-16(8-15,9-15)14(20)21-2/h3-5H,7-9H2,1-2H3
InChIKeyOPTLUXAMHXZXAG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.04
Rot. Bonds2

About methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 176658212) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID176658212
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3nc4cc(C#N)ccc4n3C)(C1)C2
InChIInChI=1S/C16H15N3O2/c1-19-12-4-3-10(6-17)5-11(12)18-13(19)15-7-16(8-15,9-15)14(20)21-2/h3-5H,7-9H2,1-2H3
InChIKeyOPTLUXAMHXZXAG-UHFFFAOYSA-N
XLogP2.04
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-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

N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
CID 65035685
1-methyl-2-(2-methylcyclopropyl)benzimidazole-5-carbonitrile
CID 65034874
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 103311163
1-methyl-2-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 65100751
2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
CID 83440746
2-(2-aminopropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 84621919
1-methyl-2-[2-(methylamino)ethyl]benzimidazole-5-carbonitrile
CID 84621917
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
2-[(4-fluorophenyl)methyl]-1-methylbenzimidazole-5-carbonitrile
CID 65035576

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (CID 176658212) is methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3nc4cc(C#N)ccc4n3C)(C1)C2.
What is the InChIKey of methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is OPTLUXAMHXZXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-19-12-4-3-10(6-17)5-11(12)18-13(19)15-7-16(8-15,9-15)14(20)21-2/h3-5H,7-9H2,1-2H3.
What are the key properties of methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 176658212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).