1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile

C13H15N3 — CID 65040248

IUPAC1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCCn1c(C(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3/c1-4-16-12-6-5-10(8-14)7-11(12)15-13(16)9(2)3/h5-7,9H,4H2,1-3H3
InChIKeyYPOOIZPKRPWILV-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.05
Rot. Bonds2

About 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile

1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile (PubChem CID 65040248) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
PubChem CID65040248
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCCn1c(C(C)C)nc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3/c1-4-16-12-6-5-10(8-14)7-11(12)15-13(16)9(2)3/h5-7,9H,4H2,1-3H3
InChIKeyYPOOIZPKRPWILV-UHFFFAOYSA-N
XLogP3.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile?
The IUPAC name of 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile (CID 65040248) is 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile?
The canonical SMILES for 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile is CCn1c(C(C)C)nc2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile?
The InChIKey is YPOOIZPKRPWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-4-16-12-6-5-10(8-14)7-11(12)15-13(16)9(2)3/h5-7,9H,4H2,1-3H3.
What are the key properties of 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile?
1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 65040248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).