4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile

C15H17Cl2N3 — CID 94757417

IUPAC4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
SMILESCCCCc1nc2cc(Cl)c(Cl)cc2n1CCCC#N
InChIInChI=1S/C15H17Cl2N3/c1-2-3-6-15-19-13-9-11(16)12(17)10-14(13)20(15)8-5-4-7-18/h9-10H,2-6,8H2,1H3
InChIKeyAIMRUDWZFQBBGF-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.99
Rot. Bonds6

About 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile

4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile (PubChem CID 94757417) has the molecular formula C15H17Cl2N3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
PubChem CID94757417
Molecular FormulaC15H17Cl2N3
Molecular Weight310.23 g/mol
Exact Mass309.08
IUPAC Name4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
SMILESCCCCc1nc2cc(Cl)c(Cl)cc2n1CCCC#N
InChIInChI=1S/C15H17Cl2N3/c1-2-3-6-15-19-13-9-11(16)12(17)10-14(13)20(15)8-5-4-7-18/h9-10H,2-6,8H2,1H3
InChIKeyAIMRUDWZFQBBGF-UHFFFAOYSA-N
XLogP4.99
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile?
The IUPAC name of 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile (CID 94757417) is 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile?
The canonical SMILES for 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile is CCCCc1nc2cc(Cl)c(Cl)cc2n1CCCC#N.
What is the InChIKey of 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile?
The InChIKey is AIMRUDWZFQBBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3/c1-2-3-6-15-19-13-9-11(16)12(17)10-14(13)20(15)8-5-4-7-18/h9-10H,2-6,8H2,1H3.
What are the key properties of 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile?
4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile has a molecular weight of 310.23 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile is sourced from PubChem (CID 94757417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).