1-ethyl-5-isocyanobenzimidazole

C10H9N3 — CID 140845990

IUPAC1-ethyl-5-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2CC
InChIInChI=1S/C10H9N3/c1-3-13-7-12-9-6-8(11-2)4-5-10(9)13/h4-7H,3H2,1H3
InChIKeyLLMSQIGNYFBREN-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.61
Rot. Bonds1

About 1-ethyl-5-isocyanobenzimidazole

1-ethyl-5-isocyanobenzimidazole (PubChem CID 140845990) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-ethyl-5-isocyanobenzimidazole.

Molecular Properties

Compound Name1-ethyl-5-isocyanobenzimidazole
PubChem CID140845990
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name1-ethyl-5-isocyanobenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2CC
InChIInChI=1S/C10H9N3/c1-3-13-7-12-9-6-8(11-2)4-5-10(9)13/h4-7H,3H2,1H3
InChIKeyLLMSQIGNYFBREN-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-isocyanobenzimidazole?
The IUPAC name of 1-ethyl-5-isocyanobenzimidazole (CID 140845990) is 1-ethyl-5-isocyanobenzimidazole.
What is the SMILES notation for 1-ethyl-5-isocyanobenzimidazole?
The canonical SMILES for 1-ethyl-5-isocyanobenzimidazole is [C-]#[N+]c1ccc2c(c1)ncn2CC.
What is the InChIKey of 1-ethyl-5-isocyanobenzimidazole?
The InChIKey is LLMSQIGNYFBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-3-13-7-12-9-6-8(11-2)4-5-10(9)13/h4-7H,3H2,1H3.
What are the key properties of 1-ethyl-5-isocyanobenzimidazole?
1-ethyl-5-isocyanobenzimidazole has a molecular weight of 171.20 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-isocyanobenzimidazole is sourced from PubChem (CID 140845990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).