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

C16H10ClN3 — CID 5463389

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10ClN3/c17-13-6-2-1-5-11(13)9-12(10-18)16-19-14-7-3-4-8-15(14)20-16/h1-9H,(H,19,20)/b12-9+
InChIKeyBPSIMQTUJJIVOO-FMIVXFBMSA-N
MW279.73 g/mol
LogP4.28
Rot. Bonds2

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

(E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 5463389) has the molecular formula C16H10ClN3 and a molecular weight of 279.73 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile
PubChem CID5463389
Molecular FormulaC16H10ClN3
Molecular Weight279.73 g/mol
Exact Mass279.06
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10ClN3/c17-13-6-2-1-5-11(13)9-12(10-18)16-19-14-7-3-4-8-15(14)20-16/h1-9H,(H,19,20)/b12-9+
InChIKeyBPSIMQTUJJIVOO-FMIVXFBMSA-N
XLogP4.28
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.28
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)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile (CID 5463389) is (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is BPSIMQTUJJIVOO-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H10ClN3/c17-13-6-2-1-5-11(13)9-12(10-18)16-19-14-7-3-4-8-15(14)20-16/h1-9H,(H,19,20)/b12-9+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 279.73 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5463389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).