6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one

C10H14N2O4 — CID 174322970

IUPAC6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one
SMILESCCCCc1cc(O)c([N+](=O)[O-])c(=O)n1C
InChIInChI=1S/C10H14N2O4/c1-3-4-5-7-6-8(13)9(12(15)16)10(14)11(7)2/h6,13H,3-5H2,1-2H3
InChIKeyASCIEAONHUKSPV-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.34
Rot. Bonds4

About 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one

6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one (PubChem CID 174322970) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one.

Molecular Properties

Compound Name6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one
PubChem CID174322970
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one
SMILESCCCCc1cc(O)c([N+](=O)[O-])c(=O)n1C
InChIInChI=1S/C10H14N2O4/c1-3-4-5-7-6-8(13)9(12(15)16)10(14)11(7)2/h6,13H,3-5H2,1-2H3
InChIKeyASCIEAONHUKSPV-UHFFFAOYSA-N
XLogP1.34
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one?
The IUPAC name of 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one (CID 174322970) is 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one.
What is the SMILES notation for 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one?
The canonical SMILES for 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one is CCCCc1cc(O)c([N+](=O)[O-])c(=O)n1C.
What is the InChIKey of 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one?
The InChIKey is ASCIEAONHUKSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-4-5-7-6-8(13)9(12(15)16)10(14)11(7)2/h6,13H,3-5H2,1-2H3.
What are the key properties of 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one?
6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one has a molecular weight of 226.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one is sourced from PubChem (CID 174322970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).