2-tert-butyl-1-methylbenzimidazole-5-carbonitrile

C13H15N3 — CID 65034926

IUPAC2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
SMILESCn1c(C(C)(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3/c1-13(2,3)12-15-10-7-9(8-14)5-6-11(10)16(12)4/h5-7H,1-4H3
InChIKeyASFSRGGQRSYCCB-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.74
Rot. Bonds

About 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile

2-tert-butyl-1-methylbenzimidazole-5-carbonitrile (PubChem CID 65034926) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
PubChem CID65034926
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
SMILESCn1c(C(C)(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3/c1-13(2,3)12-15-10-7-9(8-14)5-6-11(10)16(12)4/h5-7H,1-4H3
InChIKeyASFSRGGQRSYCCB-UHFFFAOYSA-N
XLogP2.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminopropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 84621919
1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
CID 65040562
3-methyl-2-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 68973116
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylbenzimidazole-5-carbonitrile
CID 103311163
1-methyl-2-(2,2,2-trifluoroethyl)benzimidazole-5-carbonitrile
CID 65035685
2-tert-butyl-1-methyl-5-propan-2-ylbenzimidazole
CID 83450237
1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole-5-carbonitrile
CID 65035421
1-methyl-2-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 65100751
1-methyl-2-(2-methylcyclopropyl)benzimidazole-5-carbonitrile
CID 65034874
1-methyl-2-[2-(methylamino)ethyl]benzimidazole-5-carbonitrile
CID 84621917
2-(2,5-dimethylfuran-3-yl)-1-methylbenzimidazole-5-carbonitrile
CID 65035683
2-(2-chlorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034977

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile (CID 65034926) is 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile is Cn1c(C(C)(C)C)nc2cc(C#N)ccc21.
What is the InChIKey of 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile?
The InChIKey is ASFSRGGQRSYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-13(2,3)12-15-10-7-9(8-14)5-6-11(10)16(12)4/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile?
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).