2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile

C15H15N3O — CID 82335122

IUPAC2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile
SMILESC#CCn1c(CC#N)nc2cc(OCCC)ccc21
InChIInChI=1S/C15H15N3O/c1-3-9-18-14-6-5-12(19-10-4-2)11-13(14)17-15(18)7-8-16/h1,5-6,11H,4,7,9-10H2,2H3
InChIKeyHZEOHUNOGBRYKP-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.52
Rot. Bonds5

About 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile

2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile (PubChem CID 82335122) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile
PubChem CID82335122
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile
SMILESC#CCn1c(CC#N)nc2cc(OCCC)ccc21
InChIInChI=1S/C15H15N3O/c1-3-9-18-14-6-5-12(19-10-4-2)11-13(14)17-15(18)7-8-16/h1,5-6,11H,4,7,9-10H2,2H3
InChIKeyHZEOHUNOGBRYKP-UHFFFAOYSA-N
XLogP2.52
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile (CID 82335122) is 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile is C#CCn1c(CC#N)nc2cc(OCCC)ccc21.
What is the InChIKey of 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile?
The InChIKey is HZEOHUNOGBRYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-3-9-18-14-6-5-12(19-10-4-2)11-13(14)17-15(18)7-8-16/h1,5-6,11H,4,7,9-10H2,2H3.
What are the key properties of 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile?
2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propoxy-1-prop-2-ynylbenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 82335122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).