3-amino-1-heptylpyridin-4-one

C12H20N2O — CID 82990837

IUPAC3-amino-1-heptylpyridin-4-one
SMILESCCCCCCCn1ccc(=O)c(N)c1
InChIInChI=1S/C12H20N2O/c1-2-3-4-5-6-8-14-9-7-12(15)11(13)10-14/h7,9-10H,2-6,8,13H2,1H3
InChIKeyNQLNAQYKNQHOPI-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.40
Rot. Bonds6

About 3-amino-1-heptylpyridin-4-one

3-amino-1-heptylpyridin-4-one (PubChem CID 82990837) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-amino-1-heptylpyridin-4-one.

Molecular Properties

Compound Name3-amino-1-heptylpyridin-4-one
PubChem CID82990837
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name3-amino-1-heptylpyridin-4-one
SMILESCCCCCCCn1ccc(=O)c(N)c1
InChIInChI=1S/C12H20N2O/c1-2-3-4-5-6-8-14-9-7-12(15)11(13)10-14/h7,9-10H,2-6,8,13H2,1H3
InChIKeyNQLNAQYKNQHOPI-UHFFFAOYSA-N
XLogP2.40
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-1-heptylpyridin-4-one?
The IUPAC name of 3-amino-1-heptylpyridin-4-one (CID 82990837) is 3-amino-1-heptylpyridin-4-one.
What is the SMILES notation for 3-amino-1-heptylpyridin-4-one?
The canonical SMILES for 3-amino-1-heptylpyridin-4-one is CCCCCCCn1ccc(=O)c(N)c1.
What is the InChIKey of 3-amino-1-heptylpyridin-4-one?
The InChIKey is NQLNAQYKNQHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-4-5-6-8-14-9-7-12(15)11(13)10-14/h7,9-10H,2-6,8,13H2,1H3.
What are the key properties of 3-amino-1-heptylpyridin-4-one?
3-amino-1-heptylpyridin-4-one has a molecular weight of 208.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-heptylpyridin-4-one is sourced from PubChem (CID 82990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).