1-(2-methyl-3-pyridinyl)hexan-1-one

C12H17NO — CID 105087719

IUPAC1-(2-methyl-3-pyridinyl)hexan-1-one
SMILESCCCCCC(=O)c1cccnc1C
InChIInChI=1S/C12H17NO/c1-3-4-5-8-12(14)11-7-6-9-13-10(11)2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyIJMBOQSPNIFYHS-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.15
Rot. Bonds5

About 1-(2-methyl-3-pyridinyl)hexan-1-one

1-(2-methyl-3-pyridinyl)hexan-1-one (PubChem CID 105087719) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(2-methyl-3-pyridinyl)hexan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3-pyridinyl)hexan-1-one
PubChem CID105087719
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(2-methyl-3-pyridinyl)hexan-1-one
SMILESCCCCCC(=O)c1cccnc1C
InChIInChI=1S/C12H17NO/c1-3-4-5-8-12(14)11-7-6-9-13-10(11)2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyIJMBOQSPNIFYHS-UHFFFAOYSA-N
XLogP3.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.15
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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Related Compounds

1-quinolin-5-ylhexan-1-one
CID 115789824
1-(2-methyl-3-pyridinyl)propan-1-one
CID 67478266
1-(2-ethoxy-3-pyridinyl)hexan-1-one
CID 86237866
4-(2-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 82402283
1-(2-methoxy-3-pyridinyl)octan-1-one
CID 105086571
N-hexyl-2-methylpyridine-3-carboxamide
CID 67377746
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(3-hydroxy-2-pyridinyl)nonan-1-one
CID 137395419
1-(2-methyl-3-pyridinyl)but-3-yn-1-one
CID 105076440
1-(2-bromo-3-pyridinyl)butan-1-one
CID 14343356
1-pyridin-2-ylhexan-1-one
CID 556347

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-pyridinyl)hexan-1-one?
The IUPAC name of 1-(2-methyl-3-pyridinyl)hexan-1-one (CID 105087719) is 1-(2-methyl-3-pyridinyl)hexan-1-one.
What is the SMILES notation for 1-(2-methyl-3-pyridinyl)hexan-1-one?
The canonical SMILES for 1-(2-methyl-3-pyridinyl)hexan-1-one is CCCCCC(=O)c1cccnc1C.
What is the InChIKey of 1-(2-methyl-3-pyridinyl)hexan-1-one?
The InChIKey is IJMBOQSPNIFYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-4-5-8-12(14)11-7-6-9-13-10(11)2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 1-(2-methyl-3-pyridinyl)hexan-1-one?
1-(2-methyl-3-pyridinyl)hexan-1-one has a molecular weight of 191.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-pyridinyl)hexan-1-one is sourced from PubChem (CID 105087719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).