3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile

C15H12N4 — CID 62104310

IUPAC3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(N)nc2ccccc21
InChIInChI=1S/C15H12N4/c1-10-6-7-11(9-16)8-14(10)19-13-5-3-2-4-12(13)18-15(19)17/h2-8H,1H3,(H2,17,18)
InChIKeyXGPUCDVDGRRBCL-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.79
Rot. Bonds1

About 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile

3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile (PubChem CID 62104310) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
PubChem CID62104310
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-n1c(N)nc2ccccc21
InChIInChI=1S/C15H12N4/c1-10-6-7-11(9-16)8-14(10)19-13-5-3-2-4-12(13)18-15(19)17/h2-8H,1H3,(H2,17,18)
InChIKeyXGPUCDVDGRRBCL-UHFFFAOYSA-N
XLogP2.79
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile (CID 62104310) is 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-n1c(N)nc2ccccc21.
What is the InChIKey of 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile?
The InChIKey is XGPUCDVDGRRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-10-6-7-11(9-16)8-14(10)19-13-5-3-2-4-12(13)18-15(19)17/h2-8H,1H3,(H2,17,18).
What are the key properties of 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile?
3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile is sourced from PubChem (CID 62104310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).