2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile

C13H15N3O — CID 104720707

IUPAC2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile
SMILESCOC(C)CCc1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C13H15N3O/c1-9(17-2)6-7-12-15-11-5-3-4-10(8-14)13(11)16-12/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyKTXAOMAISDSGJM-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.40
Rot. Bonds4

About 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile

2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 104720707) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile
PubChem CID104720707
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile
SMILESCOC(C)CCc1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C13H15N3O/c1-9(17-2)6-7-12-15-11-5-3-4-10(8-14)13(11)16-12/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyKTXAOMAISDSGJM-UHFFFAOYSA-N
XLogP2.40
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile (CID 104720707) is 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile is COC(C)CCc1nc2c(C#N)cccc2[nH]1.
What is the InChIKey of 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is KTXAOMAISDSGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(17-2)6-7-12-15-11-5-3-4-10(8-14)13(11)16-12/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile?
2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).