1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one

C15H22N2O3 — CID 71970705

IUPAC1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one
SMILESCC1CC(C)CC(CCn2ccc(=O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H22N2O3/c1-11-7-12(2)9-13(8-11)3-5-16-6-4-15(18)14(10-16)17(19)20/h4,6,10-13H,3,5,7-9H2,1-2H3
InChIKeyMFTNZGJUHJWDAT-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.22
Rot. Bonds4

About 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one

1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one (PubChem CID 71970705) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one
PubChem CID71970705
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one
SMILESCC1CC(C)CC(CCn2ccc(=O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H22N2O3/c1-11-7-12(2)9-13(8-11)3-5-16-6-4-15(18)14(10-16)17(19)20/h4,6,10-13H,3,5,7-9H2,1-2H3
InChIKeyMFTNZGJUHJWDAT-UHFFFAOYSA-N
XLogP3.22
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.22
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-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one (CID 71970705) is 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one is CC1CC(C)CC(CCn2ccc(=O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one?
The InChIKey is MFTNZGJUHJWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-7-12(2)9-13(8-11)3-5-16-6-4-15(18)14(10-16)17(19)20/h4,6,10-13H,3,5,7-9H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one?
1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one has a molecular weight of 278.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylcyclohexyl)ethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 71970705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).