(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H11Cl2N3 — CID 18292390

IUPAC(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C17H11Cl2N3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-13(18)14(19)9-11/h2-9H,1H3/b12-8+
InChIKeyJBTRZMCEHCARMB-XYOKQWHBSA-N
MW328.20 g/mol
LogP4.94
Rot. Bonds2

About (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 18292390) has the molecular formula C17H11Cl2N3 and a molecular weight of 328.20 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID18292390
Molecular FormulaC17H11Cl2N3
Molecular Weight328.20 g/mol
Exact Mass327.03
IUPAC Name(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C17H11Cl2N3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-13(18)14(19)9-11/h2-9H,1H3/b12-8+
InChIKeyJBTRZMCEHCARMB-XYOKQWHBSA-N
XLogP4.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 18292390) is (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccc(Cl)c(Cl)c2)nc2ccccc21.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is JBTRZMCEHCARMB-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H11Cl2N3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-13(18)14(19)9-11/h2-9H,1H3/b12-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 328.20 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18292390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).