5-isocyano-1-prop-2-enylbenzimidazole

C11H9N3 — CID 140846077

IUPAC5-isocyano-1-prop-2-enylbenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2CC=C
InChIInChI=1S/C11H9N3/c1-3-6-14-8-13-10-7-9(12-2)4-5-11(10)14/h3-5,7-8H,1,6H2
InChIKeyQPEPNYWUAADXPB-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.77
Rot. Bonds2

About 5-isocyano-1-prop-2-enylbenzimidazole

5-isocyano-1-prop-2-enylbenzimidazole (PubChem CID 140846077) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-isocyano-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name5-isocyano-1-prop-2-enylbenzimidazole
PubChem CID140846077
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name5-isocyano-1-prop-2-enylbenzimidazole
SMILES[C-]#[N+]c1ccc2c(c1)ncn2CC=C
InChIInChI=1S/C11H9N3/c1-3-6-14-8-13-10-7-9(12-2)4-5-11(10)14/h3-5,7-8H,1,6H2
InChIKeyQPEPNYWUAADXPB-UHFFFAOYSA-N
XLogP2.77
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-prop-2-enylbenzimidazole?
The IUPAC name of 5-isocyano-1-prop-2-enylbenzimidazole (CID 140846077) is 5-isocyano-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 5-isocyano-1-prop-2-enylbenzimidazole?
The canonical SMILES for 5-isocyano-1-prop-2-enylbenzimidazole is [C-]#[N+]c1ccc2c(c1)ncn2CC=C.
What is the InChIKey of 5-isocyano-1-prop-2-enylbenzimidazole?
The InChIKey is QPEPNYWUAADXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-3-6-14-8-13-10-7-9(12-2)4-5-11(10)14/h3-5,7-8H,1,6H2.
What are the key properties of 5-isocyano-1-prop-2-enylbenzimidazole?
5-isocyano-1-prop-2-enylbenzimidazole has a molecular weight of 183.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 140846077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).