3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one

C13H18N2O3S — CID 82993554

IUPAC3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one
SMILESO=c1ccn(CC2(CS)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3S/c16-12-4-7-14(8-11(12)15(17)18)9-13(10-19)5-2-1-3-6-13/h4,7-8,19H,1-3,5-6,9-10H2
InChIKeyPOFRGFZCVUKRHS-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.64
Rot. Bonds4

About 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one

3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one (PubChem CID 82993554) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one
PubChem CID82993554
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one
SMILESO=c1ccn(CC2(CS)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3S/c16-12-4-7-14(8-11(12)15(17)18)9-13(10-19)5-2-1-3-6-13/h4,7-8,19H,1-3,5-6,9-10H2
InChIKeyPOFRGFZCVUKRHS-UHFFFAOYSA-N
XLogP2.64
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.64
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one?
The IUPAC name of 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one (CID 82993554) is 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one.
What is the SMILES notation for 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one?
The canonical SMILES for 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one is O=c1ccn(CC2(CS)CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one?
The InChIKey is POFRGFZCVUKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12-4-7-14(8-11(12)15(17)18)9-13(10-19)5-2-1-3-6-13/h4,7-8,19H,1-3,5-6,9-10H2.
What are the key properties of 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one?
3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one has a molecular weight of 282.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyridin-4-one is sourced from PubChem (CID 82993554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).