2-(2-nitrobenzoyl)cyclohexan-1-one

C13H13NO4 — CID 86190719

IUPAC2-(2-nitrobenzoyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO4/c15-12-8-4-2-6-10(12)13(16)9-5-1-3-7-11(9)14(17)18/h1,3,5,7,10H,2,4,6,8H2
InChIKeyOYOVMCBHEPMMKJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.54
Rot. Bonds3

About 2-(2-nitrobenzoyl)cyclohexan-1-one

2-(2-nitrobenzoyl)cyclohexan-1-one (PubChem CID 86190719) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-nitrobenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2-nitrobenzoyl)cyclohexan-1-one
PubChem CID86190719
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(2-nitrobenzoyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO4/c15-12-8-4-2-6-10(12)13(16)9-5-1-3-7-11(9)14(17)18/h1,3,5,7,10H,2,4,6,8H2
InChIKeyOYOVMCBHEPMMKJ-UHFFFAOYSA-N
XLogP2.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-(2-nitrobenzoyl)cyclohexan-1-one?
The IUPAC name of 2-(2-nitrobenzoyl)cyclohexan-1-one (CID 86190719) is 2-(2-nitrobenzoyl)cyclohexan-1-one.
What is the SMILES notation for 2-(2-nitrobenzoyl)cyclohexan-1-one?
The canonical SMILES for 2-(2-nitrobenzoyl)cyclohexan-1-one is O=C1CCCCC1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrobenzoyl)cyclohexan-1-one?
The InChIKey is OYOVMCBHEPMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-8-4-2-6-10(12)13(16)9-5-1-3-7-11(9)14(17)18/h1,3,5,7,10H,2,4,6,8H2.
What are the key properties of 2-(2-nitrobenzoyl)cyclohexan-1-one?
2-(2-nitrobenzoyl)cyclohexan-1-one has a molecular weight of 247.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrobenzoyl)cyclohexan-1-one is sourced from PubChem (CID 86190719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).