4-(1-nitrocyclohexyl)-4-phenylbutan-2-one

C16H21NO3 — CID 71361519

IUPAC4-(1-nitrocyclohexyl)-4-phenylbutan-2-one
SMILESCC(=O)CC(c1ccccc1)C1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C16H21NO3/c1-13(18)12-15(14-8-4-2-5-9-14)16(17(19)20)10-6-3-7-11-16/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3
InChIKeyWDEDRONTGWUFRY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.73
Rot. Bonds5

About 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one

4-(1-nitrocyclohexyl)-4-phenylbutan-2-one (PubChem CID 71361519) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(1-nitrocyclohexyl)-4-phenylbutan-2-one
PubChem CID71361519
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(1-nitrocyclohexyl)-4-phenylbutan-2-one
SMILESCC(=O)CC(c1ccccc1)C1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C16H21NO3/c1-13(18)12-15(14-8-4-2-5-9-14)16(17(19)20)10-6-3-7-11-16/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3
InChIKeyWDEDRONTGWUFRY-UHFFFAOYSA-N
XLogP3.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 30619127
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
2-chloro-N-[(1-hydroxycyclopentyl)methyl]-2-phenylacetamide
CID 65105279
4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
CID 86099453
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
2-(1-nitrocyclopentyl)-1-phenylethanone
CID 163213502
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one?
The IUPAC name of 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one (CID 71361519) is 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one.
What is the SMILES notation for 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one?
The canonical SMILES for 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one is CC(=O)CC(c1ccccc1)C1([N+](=O)[O-])CCCCC1.
What is the InChIKey of 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one?
The InChIKey is WDEDRONTGWUFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(18)12-15(14-8-4-2-5-9-14)16(17(19)20)10-6-3-7-11-16/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3.
What are the key properties of 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one?
4-(1-nitrocyclohexyl)-4-phenylbutan-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitrocyclohexyl)-4-phenylbutan-2-one is sourced from PubChem (CID 71361519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).