1-methyl-2-pentylpyridine-2-carbonitrile

C12H18N2 — CID 70353933

IUPAC1-methyl-2-pentylpyridine-2-carbonitrile
SMILESCCCCCC1(C#N)C=CC=CN1C
InChIInChI=1S/C12H18N2/c1-3-4-5-8-12(11-13)9-6-7-10-14(12)2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyPAWIQNDTMIGPRR-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.84
Rot. Bonds4

About 1-methyl-2-pentylpyridine-2-carbonitrile

1-methyl-2-pentylpyridine-2-carbonitrile (PubChem CID 70353933) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-methyl-2-pentylpyridine-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-pentylpyridine-2-carbonitrile
PubChem CID70353933
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-methyl-2-pentylpyridine-2-carbonitrile
SMILESCCCCCC1(C#N)C=CC=CN1C
InChIInChI=1S/C12H18N2/c1-3-4-5-8-12(11-13)9-6-7-10-14(12)2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyPAWIQNDTMIGPRR-UHFFFAOYSA-N
XLogP2.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
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 1-methyl-2-pentylpyridine-2-carbonitrile?
The IUPAC name of 1-methyl-2-pentylpyridine-2-carbonitrile (CID 70353933) is 1-methyl-2-pentylpyridine-2-carbonitrile.
What is the SMILES notation for 1-methyl-2-pentylpyridine-2-carbonitrile?
The canonical SMILES for 1-methyl-2-pentylpyridine-2-carbonitrile is CCCCCC1(C#N)C=CC=CN1C.
What is the InChIKey of 1-methyl-2-pentylpyridine-2-carbonitrile?
The InChIKey is PAWIQNDTMIGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-4-5-8-12(11-13)9-6-7-10-14(12)2/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-methyl-2-pentylpyridine-2-carbonitrile?
1-methyl-2-pentylpyridine-2-carbonitrile has a molecular weight of 190.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentylpyridine-2-carbonitrile is sourced from PubChem (CID 70353933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).