(E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile

C10H7N3 — CID 12926972

IUPAC(E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile
SMILESN#C/C=C/c1cccc2[nH]cnc12
InChIInChI=1S/C10H7N3/c11-6-2-4-8-3-1-5-9-10(8)13-7-12-9/h1-5,7H,(H,12,13)/b4-2+
InChIKeyJLABZBKBAMUJSK-DUXPYHPUSA-N
MW169.19 g/mol
LogP2.10
Rot. Bonds1

About (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile

(E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile (PubChem CID 12926972) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile
PubChem CID12926972
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name(E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile
SMILESN#C/C=C/c1cccc2[nH]cnc12
InChIInChI=1S/C10H7N3/c11-6-2-4-8-3-1-5-9-10(8)13-7-12-9/h1-5,7H,(H,12,13)/b4-2+
InChIKeyJLABZBKBAMUJSK-DUXPYHPUSA-N
XLogP2.10
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile (CID 12926972) is (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile is N#C/C=C/c1cccc2[nH]cnc12.
What is the InChIKey of (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile?
The InChIKey is JLABZBKBAMUJSK-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H7N3/c11-6-2-4-8-3-1-5-9-10(8)13-7-12-9/h1-5,7H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile?
(E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile has a molecular weight of 169.19 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-benzimidazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 12926972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).