1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one

C13H18N2O4 — CID 75361820

IUPAC1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one
SMILESCC1CCC(O)(Cn2cc([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C13H18N2O4/c1-10-4-6-13(17,7-5-10)9-14-8-11(15(18)19)2-3-12(14)16/h2-3,8,10,17H,4-7,9H2,1H3
InChIKeyYLROEIWLZCSOQY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.70
Rot. Bonds3

About 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one

1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one (PubChem CID 75361820) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one
PubChem CID75361820
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one
SMILESCC1CCC(O)(Cn2cc([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C13H18N2O4/c1-10-4-6-13(17,7-5-10)9-14-8-11(15(18)19)2-3-12(14)16/h2-3,8,10,17H,4-7,9H2,1H3
InChIKeyYLROEIWLZCSOQY-UHFFFAOYSA-N
XLogP1.70
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.70
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 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one (CID 75361820) is 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one is CC1CCC(O)(Cn2cc([N+](=O)[O-])ccc2=O)CC1.
What is the InChIKey of 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one?
The InChIKey is YLROEIWLZCSOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10-4-6-13(17,7-5-10)9-14-8-11(15(18)19)2-3-12(14)16/h2-3,8,10,17H,4-7,9H2,1H3.
What are the key properties of 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one?
1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one has a molecular weight of 266.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 75361820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).