2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one

C15H19NO3 — CID 156783385

IUPAC2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one
SMILESCC(C)c1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-11(2)12-6-8-13(9-7-12)15(16(18)19)10-4-3-5-14(15)17/h6-9,11H,3-5,10H2,1-2H3
InChIKeyZGNLTUUSRBYHTB-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.43
Rot. Bonds3

About 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one

2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one (PubChem CID 156783385) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one
PubChem CID156783385
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one
SMILESCC(C)c1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1
InChIInChI=1S/C15H19NO3/c1-11(2)12-6-8-13(9-7-12)15(16(18)19)10-4-3-5-14(15)17/h6-9,11H,3-5,10H2,1-2H3
InChIKeyZGNLTUUSRBYHTB-UHFFFAOYSA-N
XLogP3.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.43
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

(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
CID 139049710
2-(3,4-dimethoxyphenyl)-2-nitrocyclohexan-1-one
CID 147106444
2-(3-tert-butylphenyl)-2-nitrocyclohexan-1-one
CID 59599162
2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
CID 141153284
1-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 100789042
1-(4-propan-2-ylphenyl)cyclobutan-1-amine
CID 43146614
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-[1-(chloromethyl)cyclopentyl]-4-propan-2-ylbenzene
CID 82083786
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
CID 12857443
5-methyl-2-nitro-2-phenylcyclohexan-1-one
CID 156783405
(2R)-2-[[1-(4-propan-2-ylphenyl)cyclopentanecarbonyl]amino]propanoic acid
CID 119369696
2-[[1-(4-propan-2-ylphenyl)cyclopentanecarbonyl]amino]acetic acid
CID 119349974

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one?
The IUPAC name of 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one (CID 156783385) is 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one.
What is the SMILES notation for 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one?
The canonical SMILES for 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one is CC(C)c1ccc(C2([N+](=O)[O-])CCCCC2=O)cc1.
What is the InChIKey of 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one?
The InChIKey is ZGNLTUUSRBYHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)12-6-8-13(9-7-12)15(16(18)19)10-4-3-5-14(15)17/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one?
2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one has a molecular weight of 261.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one is sourced from PubChem (CID 156783385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).