2-(4-nitrobutanoyl)cyclohexan-1-one

C10H15NO4 — CID 580354

IUPAC2-(4-nitrobutanoyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)CCC[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c12-9-5-2-1-4-8(9)10(13)6-3-7-11(14)15/h8H,1-7H2
InChIKeyPJSQIKXMVYMSJO-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.37
Rot. Bonds5

About 2-(4-nitrobutanoyl)cyclohexan-1-one

2-(4-nitrobutanoyl)cyclohexan-1-one (PubChem CID 580354) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-(4-nitrobutanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-nitrobutanoyl)cyclohexan-1-one
PubChem CID580354
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-(4-nitrobutanoyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)CCC[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c12-9-5-2-1-4-8(9)10(13)6-3-7-11(14)15/h8H,1-7H2
InChIKeyPJSQIKXMVYMSJO-UHFFFAOYSA-N
XLogP1.37
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.37
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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Related Compounds

1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
CID 154092902
1-[(1S)-2-oxocyclohexyl]-10-[(1R)-2-oxocyclohexyl]decane-1,10-dione
CID 92840383
10-oxo-10-(2-oxocyclohexyl)decanal
CID 174998871
2-tridecanoylcyclopentan-1-one
CID 59066894
2-oxocyclodecane-1-carboxylic acid
CID 123244832
2-oxocyclohexane-1-carboxylic acid;zirconium
CID 175193773
2-hept-1-en-2-ylcyclohexan-1-one
CID 11790095
2-acetylcyclododecan-1-one
CID 4255606
1,9-dinitrononan-5-one
CID 57313336
2-(2-methyl-1-nitro-3-oxobutan-2-yl)cyclohexan-1-one
CID 10398828
2-oxocyclohexane-1-carbohydrazide
CID 45084441
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrobutanoyl)cyclohexan-1-one?
The IUPAC name of 2-(4-nitrobutanoyl)cyclohexan-1-one (CID 580354) is 2-(4-nitrobutanoyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-nitrobutanoyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-nitrobutanoyl)cyclohexan-1-one is O=C1CCCCC1C(=O)CCC[N+](=O)[O-].
What is the InChIKey of 2-(4-nitrobutanoyl)cyclohexan-1-one?
The InChIKey is PJSQIKXMVYMSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c12-9-5-2-1-4-8(9)10(13)6-3-7-11(14)15/h8H,1-7H2.
What are the key properties of 2-(4-nitrobutanoyl)cyclohexan-1-one?
2-(4-nitrobutanoyl)cyclohexan-1-one has a molecular weight of 213.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrobutanoyl)cyclohexan-1-one is sourced from PubChem (CID 580354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).