1-(6-methylpyrazin-2-yl)heptan-2-one

C12H18N2O — CID 121008835

IUPAC1-(6-methylpyrazin-2-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1cncc(C)n1
InChIInChI=1S/C12H18N2O/c1-3-4-5-6-12(15)7-11-9-13-8-10(2)14-11/h8-9H,3-7H2,1-2H3
InChIKeySJWZKXRVSXIBJY-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.48
Rot. Bonds6

About 1-(6-methylpyrazin-2-yl)heptan-2-one

1-(6-methylpyrazin-2-yl)heptan-2-one (PubChem CID 121008835) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(6-methylpyrazin-2-yl)heptan-2-one.

Molecular Properties

Compound Name1-(6-methylpyrazin-2-yl)heptan-2-one
PubChem CID121008835
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(6-methylpyrazin-2-yl)heptan-2-one
SMILESCCCCCC(=O)Cc1cncc(C)n1
InChIInChI=1S/C12H18N2O/c1-3-4-5-6-12(15)7-11-9-13-8-10(2)14-11/h8-9H,3-7H2,1-2H3
InChIKeySJWZKXRVSXIBJY-UHFFFAOYSA-N
XLogP2.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylpyrazin-2-yl)acetic acid
CID 82594952
1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
CID 63409908
1-(5-methyl-2-pyridinyl)nonan-2-one
CID 66447727
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one
CID 114975653
1-pyridin-2-yldecan-2-one
CID 62622628
1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
CID 114976201
1-(1-pentan-3-ylpyrazol-3-yl)decan-2-one
CID 114976149
1-pyridin-3-yldecan-2-one
CID 62621024
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyrazin-2-yl)heptan-2-one?
The IUPAC name of 1-(6-methylpyrazin-2-yl)heptan-2-one (CID 121008835) is 1-(6-methylpyrazin-2-yl)heptan-2-one.
What is the SMILES notation for 1-(6-methylpyrazin-2-yl)heptan-2-one?
The canonical SMILES for 1-(6-methylpyrazin-2-yl)heptan-2-one is CCCCCC(=O)Cc1cncc(C)n1.
What is the InChIKey of 1-(6-methylpyrazin-2-yl)heptan-2-one?
The InChIKey is SJWZKXRVSXIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-4-5-6-12(15)7-11-9-13-8-10(2)14-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(6-methylpyrazin-2-yl)heptan-2-one?
1-(6-methylpyrazin-2-yl)heptan-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyrazin-2-yl)heptan-2-one is sourced from PubChem (CID 121008835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).