3-methyl-2-pentyl-1H-pyridine-2-carbonitrile

C12H18N2 — CID 70353934

IUPAC3-methyl-2-pentyl-1H-pyridine-2-carbonitrile
SMILESCCCCCC1(C#N)NC=CC=C1C
InChIInChI=1S/C12H18N2/c1-3-4-5-8-12(10-13)11(2)7-6-9-14-12/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyZYDGMQQSAUFIIL-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.89
Rot. Bonds4

About 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile

3-methyl-2-pentyl-1H-pyridine-2-carbonitrile (PubChem CID 70353934) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-pentyl-1H-pyridine-2-carbonitrile
PubChem CID70353934
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-methyl-2-pentyl-1H-pyridine-2-carbonitrile
SMILESCCCCCC1(C#N)NC=CC=C1C
InChIInChI=1S/C12H18N2/c1-3-4-5-8-12(10-13)11(2)7-6-9-14-12/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyZYDGMQQSAUFIIL-UHFFFAOYSA-N
XLogP2.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile?
The IUPAC name of 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile (CID 70353934) is 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile?
The canonical SMILES for 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile is CCCCCC1(C#N)NC=CC=C1C.
What is the InChIKey of 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile?
The InChIKey is ZYDGMQQSAUFIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-4-5-8-12(10-13)11(2)7-6-9-14-12/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile?
3-methyl-2-pentyl-1H-pyridine-2-carbonitrile has a molecular weight of 190.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pentyl-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 70353934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).