1-benzyl-5-isocyanobenzimidazole

C15H11N3 — CID 140845939

IUPAC1-benzyl-5-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C15H11N3/c1-16-13-7-8-15-14(9-13)17-11-18(15)10-12-5-3-2-4-6-12/h2-9,11H,10H2
InChIKeyOMOFGAOYGKTBPD-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.64
Rot. Bonds2

About 1-benzyl-5-isocyanobenzimidazole

1-benzyl-5-isocyanobenzimidazole (PubChem CID 140845939) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-benzyl-5-isocyanobenzimidazole.

Molecular Properties

Compound Name1-benzyl-5-isocyanobenzimidazole
PubChem CID140845939
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name1-benzyl-5-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2Cc1ccccc1
InChIInChI=1S/C15H11N3/c1-16-13-7-8-15-14(9-13)17-11-18(15)10-12-5-3-2-4-6-12/h2-9,11H,10H2
InChIKeyOMOFGAOYGKTBPD-UHFFFAOYSA-N
XLogP3.64
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-methylbenzimidazole
CID 12620837
1-ethyl-5-isocyanobenzimidazole
CID 140845990
1-benzylbenzimidazol-5-amine;trihydrochloride
CID 53422372
1-benzyl-5-methoxybenzimidazole
CID 10900689
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
1-benzyl-5-isocyanobenzotriazole
CID 140845977
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
1-tert-butyl-5-isocyanobenzimidazole
CID 140846005
2-(1-benzylbenzimidazol-5-yl)oxy-5-chlorobenzoic acid
CID 118358443
3-benzylbenzimidazole-5-carbaldehyde
CID 143880191

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-isocyanobenzimidazole?
The IUPAC name of 1-benzyl-5-isocyanobenzimidazole (CID 140845939) is 1-benzyl-5-isocyanobenzimidazole.
What is the SMILES notation for 1-benzyl-5-isocyanobenzimidazole?
The canonical SMILES for 1-benzyl-5-isocyanobenzimidazole is [C-]#[N+]c1ccc2c(c1)ncn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-isocyanobenzimidazole?
The InChIKey is OMOFGAOYGKTBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c1-16-13-7-8-15-14(9-13)17-11-18(15)10-12-5-3-2-4-6-12/h2-9,11H,10H2.
What are the key properties of 1-benzyl-5-isocyanobenzimidazole?
1-benzyl-5-isocyanobenzimidazole has a molecular weight of 233.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-isocyanobenzimidazole is sourced from PubChem (CID 140845939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).