2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile

C12H12N2 — CID 122242681

IUPAC2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
SMILESCC(C)(C)C#Cc1ncccc1C#N
InChIInChI=1S/C12H12N2/c1-12(2,3)7-6-11-10(9-13)5-4-8-14-11/h4-5,8H,1-3H3
InChIKeyVPRQXGHGNSYAOW-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.35
Rot. Bonds

About 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile

2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile (PubChem CID 122242681) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
PubChem CID122242681
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
SMILESCC(C)(C)C#Cc1ncccc1C#N
InChIInChI=1S/C12H12N2/c1-12(2,3)7-6-11-10(9-13)5-4-8-14-11/h4-5,8H,1-3H3
InChIKeyVPRQXGHGNSYAOW-UHFFFAOYSA-N
XLogP2.35
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hex-1-ynylpyridine-3-carbonitrile
CID 14090389
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile
CID 90202890
2-(4-hydroxybut-1-ynyl)pyridine-3-carbonitrile
CID 122242395
3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile
CID 170352587
2-aminopyridine-3-carbonitrile;ethane
CID 144683018
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
2-fluoropyridine-3-carbonitrile
CID 2783254
2-(3,3-dimethylbutoxy)pyridine-3-carbonitrile
CID 66231573
2-(2-amino-2-methylpropoxy)pyridine-3-carbonitrile
CID 64538428
2-(3-methylpentan-3-ylamino)pyridine-3-carbonitrile
CID 106328911
2-[(2-amino-2-methylpropyl)amino]pyridine-3-carbonitrile
CID 78954580
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile (CID 122242681) is 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile is CC(C)(C)C#Cc1ncccc1C#N.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
The InChIKey is VPRQXGHGNSYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-12(2,3)7-6-11-10(9-13)5-4-8-14-11/h4-5,8H,1-3H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile is sourced from PubChem (CID 122242681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).