2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile

C25H22N4O2 — CID 10476679

IUPAC2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H22N4O2/c1-2-3-8-25-27-23-14-13-21(29(30)31)15-24(23)28(25)17-18-9-11-19(12-10-18)22-7-5-4-6-20(22)16-26/h4-7,9-15H,2-3,8,17H2,1H3
InChIKeyFBNOLPDDSCYKGG-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.87
Rot. Bonds7

About 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile

2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 10476679) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
PubChem CID10476679
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H22N4O2/c1-2-3-8-25-27-23-14-13-21(29(30)31)15-24(23)28(25)17-18-9-11-19(12-10-18)22-7-5-4-6-20(22)16-26/h4-7,9-15H,2-3,8,17H2,1H3
InChIKeyFBNOLPDDSCYKGG-UHFFFAOYSA-N
XLogP5.87
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile (CID 10476679) is 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile is CCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is FBNOLPDDSCYKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-3-8-25-27-23-14-13-21(29(30)31)15-24(23)28(25)17-18-9-11-19(12-10-18)22-7-5-4-6-20(22)16-26/h4-7,9-15H,2-3,8,17H2,1H3.
What are the key properties of 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 10476679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).