1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one

C12H14F2N2O3 — CID 171484572

IUPAC1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one
SMILESCc1cc([N+](=O)[O-])c(=O)n(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C12H14F2N2O3/c1-8-6-10(16(18)19)11(17)15(7-8)9-2-4-12(13,14)5-3-9/h6-7,9H,2-5H2,1H3
InChIKeyZHNMXXIKDZZMMU-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.82
Rot. Bonds2

About 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one

1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one (PubChem CID 171484572) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one
PubChem CID171484572
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one
SMILESCc1cc([N+](=O)[O-])c(=O)n(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C12H14F2N2O3/c1-8-6-10(16(18)19)11(17)15(7-8)9-2-4-12(13,14)5-3-9/h6-7,9H,2-5H2,1H3
InChIKeyZHNMXXIKDZZMMU-UHFFFAOYSA-N
XLogP2.82
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one (CID 171484572) is 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one is Cc1cc([N+](=O)[O-])c(=O)n(C2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one?
The InChIKey is ZHNMXXIKDZZMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-8-6-10(16(18)19)11(17)15(7-8)9-2-4-12(13,14)5-3-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one?
1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one has a molecular weight of 272.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one is sourced from PubChem (CID 171484572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).