4-(isocyanomethyl)-1-methylbenzimidazole

C10H9N3 — CID 83481259

IUPAC4-(isocyanomethyl)-1-methylbenzimidazole
SMILES[C-]#[N+]Cc1cccc2c1ncn2C
InChIInChI=1S/C10H9N3/c1-11-6-8-4-3-5-9-10(8)12-7-13(9)2/h3-5,7H,6H2,2H3
InChIKeyTUJJEJQBESLMHQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.99
Rot. Bonds1

About 4-(isocyanomethyl)-1-methylbenzimidazole

4-(isocyanomethyl)-1-methylbenzimidazole (PubChem CID 83481259) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(isocyanomethyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name4-(isocyanomethyl)-1-methylbenzimidazole
PubChem CID83481259
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name4-(isocyanomethyl)-1-methylbenzimidazole
SMILES[C-]#[N+]Cc1cccc2c1ncn2C
InChIInChI=1S/C10H9N3/c1-11-6-8-4-3-5-9-10(8)12-7-13(9)2/h3-5,7H,6H2,2H3
InChIKeyTUJJEJQBESLMHQ-UHFFFAOYSA-N
XLogP1.99
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.99
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

4-isocyano-1-methylbenzimidazole
CID 171459583
4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole
CID 166303670
ethane;4-fluoro-1-methylbenzimidazole
CID 144723199
4-tert-butyl-1-methylbenzimidazole
CID 20620201
4-bromo-3-(isocyanomethyl)-1-methylindole
CID 83488345
3-methylimidazo[4,5-f]quinoxaline
CID 45078085
1-methylbenzimidazole;propane
CID 91130597
1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea
CID 87944468
4-ethyl-1-methyl-6-propan-2-ylbenzimidazole
CID 129263193
1,5-dimethylimidazo[4,5-c]pyridin-4-one
CID 14148531
CID 172839062
CID 172839062
N,N-dimethyl-1-[9-[(1-methylbenzimidazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decan-8-yl]methanamine
CID 167872712

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-1-methylbenzimidazole?
The IUPAC name of 4-(isocyanomethyl)-1-methylbenzimidazole (CID 83481259) is 4-(isocyanomethyl)-1-methylbenzimidazole.
What is the SMILES notation for 4-(isocyanomethyl)-1-methylbenzimidazole?
The canonical SMILES for 4-(isocyanomethyl)-1-methylbenzimidazole is [C-]#[N+]Cc1cccc2c1ncn2C.
What is the InChIKey of 4-(isocyanomethyl)-1-methylbenzimidazole?
The InChIKey is TUJJEJQBESLMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-11-6-8-4-3-5-9-10(8)12-7-13(9)2/h3-5,7H,6H2,2H3.
What are the key properties of 4-(isocyanomethyl)-1-methylbenzimidazole?
4-(isocyanomethyl)-1-methylbenzimidazole has a molecular weight of 171.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-1-methylbenzimidazole is sourced from PubChem (CID 83481259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).