1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile

C11H11N3 — CID 146594051

IUPAC1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile
SMILESC=CCN1C=NC2=CC(C#N)=CCC21
InChIInChI=1S/C11H11N3/c1-2-5-14-8-13-10-6-9(7-12)3-4-11(10)14/h2-3,6,8,11H,1,4-5H2
InChIKeyHMJQTWHDXKLMSS-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.62
Rot. Bonds2

About 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile

1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile (PubChem CID 146594051) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile
PubChem CID146594051
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile
SMILESC=CCN1C=NC2=CC(C#N)=CCC21
InChIInChI=1S/C11H11N3/c1-2-5-14-8-13-10-6-9(7-12)3-4-11(10)14/h2-3,6,8,11H,1,4-5H2
InChIKeyHMJQTWHDXKLMSS-UHFFFAOYSA-N
XLogP1.62
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile?
The IUPAC name of 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile (CID 146594051) is 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile.
What is the SMILES notation for 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile?
The canonical SMILES for 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile is C=CCN1C=NC2=CC(C#N)=CCC21.
What is the InChIKey of 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile?
The InChIKey is HMJQTWHDXKLMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-2-5-14-8-13-10-6-9(7-12)3-4-11(10)14/h2-3,6,8,11H,1,4-5H2.
What are the key properties of 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile?
1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-7,7a-dihydrobenzimidazole-5-carbonitrile is sourced from PubChem (CID 146594051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).