4-ethyl-2-nitro-2-phenylcyclohexan-1-one

C14H17NO3 — CID 156783372

IUPAC4-ethyl-2-nitro-2-phenylcyclohexan-1-one
SMILESCCC1CCC(=O)C(c2ccccc2)([N+](=O)[O-])C1
InChIInChI=1S/C14H17NO3/c1-2-11-8-9-13(16)14(10-11,15(17)18)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyCEXNYRNCRSQWBR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.94
Rot. Bonds3

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

4-ethyl-2-nitro-2-phenylcyclohexan-1-one (PubChem CID 156783372) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-ethyl-2-nitro-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-nitro-2-phenylcyclohexan-1-one
PubChem CID156783372
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-ethyl-2-nitro-2-phenylcyclohexan-1-one
SMILESCCC1CCC(=O)C(c2ccccc2)([N+](=O)[O-])C1
InChIInChI=1S/C14H17NO3/c1-2-11-8-9-13(16)14(10-11,15(17)18)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyCEXNYRNCRSQWBR-UHFFFAOYSA-N
XLogP2.94
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-nitro-2-phenylcyclohexan-1-one?
The IUPAC name of 4-ethyl-2-nitro-2-phenylcyclohexan-1-one (CID 156783372) is 4-ethyl-2-nitro-2-phenylcyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-nitro-2-phenylcyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-nitro-2-phenylcyclohexan-1-one is CCC1CCC(=O)C(c2ccccc2)([N+](=O)[O-])C1.
What is the InChIKey of 4-ethyl-2-nitro-2-phenylcyclohexan-1-one?
The InChIKey is CEXNYRNCRSQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-11-8-9-13(16)14(10-11,15(17)18)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of 4-ethyl-2-nitro-2-phenylcyclohexan-1-one?
4-ethyl-2-nitro-2-phenylcyclohexan-1-one has a molecular weight of 247.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-nitro-2-phenylcyclohexan-1-one is sourced from PubChem (CID 156783372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).