1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile

C15H17N3O — CID 107941812

IUPAC1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1C1CC1
InChIInChI=1S/C15H17N3O/c1-2-7-19-10-15-17-13-8-11(9-16)3-6-14(13)18(15)12-4-5-12/h3,6,8,12H,2,4-5,7,10H2,1H3
InChIKeyIENNVADNSNXLDZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.17
Rot. Bonds5

About 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile

1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 107941812) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
PubChem CID107941812
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1C1CC1
InChIInChI=1S/C15H17N3O/c1-2-7-19-10-15-17-13-8-11(9-16)3-6-14(13)18(15)12-4-5-12/h3,6,8,12H,2,4-5,7,10H2,1H3
InChIKeyIENNVADNSNXLDZ-UHFFFAOYSA-N
XLogP3.17
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile (CID 107941812) is 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile is CCCOCc1nc2cc(C#N)ccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is IENNVADNSNXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-7-19-10-15-17-13-8-11(9-16)3-6-14(13)18(15)12-4-5-12/h3,6,8,12H,2,4-5,7,10H2,1H3.
What are the key properties of 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 107941812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).