2-nitro-4-phenylcyclohexan-1-one

C12H13NO3 — CID 10932938

IUPAC2-nitro-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)CC1[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyBXQXBEMLYZAMGZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.17
Rot. Bonds2

About 2-nitro-4-phenylcyclohexan-1-one

2-nitro-4-phenylcyclohexan-1-one (PubChem CID 10932938) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-nitro-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-nitro-4-phenylcyclohexan-1-one
PubChem CID10932938
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-nitro-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)CC1[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyBXQXBEMLYZAMGZ-UHFFFAOYSA-N
XLogP2.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.17
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-cycloheptyl-4-phenylcyclohexan-1-one
CID 82928864
2-(cyclopropanecarbonyl)-4-phenylcyclohexan-1-one
CID 63319560
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 98107848
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
2-(2,2-dimethoxyacetyl)-4-phenylcyclohexan-1-one
CID 62745199
2-[(2-bromophenyl)methyl]-4-phenylcyclohexan-1-one
CID 63399765
2-(diethoxymethyl)-4-phenylcyclohexan-1-one
CID 115480729
(2R,4S,5R)-2-methyl-4-nitro-5-phenylcyclohexan-1-one
CID 14595129
5-phenyloxocane-2,8-dione
CID 83888033
2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one
CID 139660761
2-[(1-hydroxycyclopentyl)methyl]-4-phenylcyclohexan-1-one
CID 79417154

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-phenylcyclohexan-1-one?
The IUPAC name of 2-nitro-4-phenylcyclohexan-1-one (CID 10932938) is 2-nitro-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-nitro-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-nitro-4-phenylcyclohexan-1-one is O=C1CCC(c2ccccc2)CC1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-phenylcyclohexan-1-one?
The InChIKey is BXQXBEMLYZAMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2.
What are the key properties of 2-nitro-4-phenylcyclohexan-1-one?
2-nitro-4-phenylcyclohexan-1-one has a molecular weight of 219.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-phenylcyclohexan-1-one is sourced from PubChem (CID 10932938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).