2-tert-butyl-1,2-dihydropyridine-5-carbonitrile

C10H14N2 — CID 12794591

IUPAC2-tert-butyl-1,2-dihydropyridine-5-carbonitrile
SMILESCC(C)(C)C1C=CC(C#N)=CN1
InChIInChI=1S/C10H14N2/c1-10(2,3)9-5-4-8(6-11)7-12-9/h4-5,7,9,12H,1-3H3
InChIKeySJBZJZDCXTWGKQ-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.97
Rot. Bonds

About 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile

2-tert-butyl-1,2-dihydropyridine-5-carbonitrile (PubChem CID 12794591) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1,2-dihydropyridine-5-carbonitrile
PubChem CID12794591
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2-tert-butyl-1,2-dihydropyridine-5-carbonitrile
SMILESCC(C)(C)C1C=CC(C#N)=CN1
InChIInChI=1S/C10H14N2/c1-10(2,3)9-5-4-8(6-11)7-12-9/h4-5,7,9,12H,1-3H3
InChIKeySJBZJZDCXTWGKQ-UHFFFAOYSA-N
XLogP1.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile?
The IUPAC name of 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile (CID 12794591) is 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile is CC(C)(C)C1C=CC(C#N)=CN1.
What is the InChIKey of 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile?
The InChIKey is SJBZJZDCXTWGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-10(2,3)9-5-4-8(6-11)7-12-9/h4-5,7,9,12H,1-3H3.
What are the key properties of 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile?
2-tert-butyl-1,2-dihydropyridine-5-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 12794591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).