3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile

C19H17Cl2N3 — CID 141052723

IUPAC3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile
SMILESCCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CC(C)C#N)cc1
InChIInChI=1S/C19H17Cl2N3/c1-3-19-23-17-9-15(20)16(21)10-18(17)24(19)14-6-4-13(5-7-14)8-12(2)11-22/h4-7,9-10,12H,3,8H2,1-2H3
InChIKeyZBQYAAQQTJFECR-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.60
Rot. Bonds4

About 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile

3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile (PubChem CID 141052723) has the molecular formula C19H17Cl2N3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile
PubChem CID141052723
Molecular FormulaC19H17Cl2N3
Molecular Weight358.27 g/mol
Exact Mass357.08
IUPAC Name3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile
SMILESCCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CC(C)C#N)cc1
InChIInChI=1S/C19H17Cl2N3/c1-3-19-23-17-9-15(20)16(21)10-18(17)24(19)14-6-4-13(5-7-14)8-12(2)11-22/h4-7,9-10,12H,3,8H2,1-2H3
InChIKeyZBQYAAQQTJFECR-UHFFFAOYSA-N
XLogP5.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile (CID 141052723) is 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile is CCc1nc2cc(Cl)c(Cl)cc2n1-c1ccc(CC(C)C#N)cc1.
What is the InChIKey of 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is ZBQYAAQQTJFECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3/c1-3-19-23-17-9-15(20)16(21)10-18(17)24(19)14-6-4-13(5-7-14)8-12(2)11-22/h4-7,9-10,12H,3,8H2,1-2H3.
What are the key properties of 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile?
3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 358.27 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dichloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 141052723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).