2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one

C9H13NO3 — CID 144511354

IUPAC2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one
SMILESCC1=C([N+](=O)[O-])CC(C)(C)CC1=O
InChIInChI=1S/C9H13NO3/c1-6-7(10(12)13)4-9(2,3)5-8(6)11/h4-5H2,1-3H3
InChIKeySHCXUJSWQDZRRD-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.93
Rot. Bonds1

About 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one

2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one (PubChem CID 144511354) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one.

Molecular Properties

Compound Name2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one
PubChem CID144511354
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one
SMILESCC1=C([N+](=O)[O-])CC(C)(C)CC1=O
InChIInChI=1S/C9H13NO3/c1-6-7(10(12)13)4-9(2,3)5-8(6)11/h4-5H2,1-3H3
InChIKeySHCXUJSWQDZRRD-UHFFFAOYSA-N
XLogP1.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.93
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

ethanamine;2,3,5,5-tetramethylcyclohex-2-en-1-one
CID 175273412
3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 13115146
4-methyl-5-nitrocyclohex-4-ene-1,3-dione
CID 144511320
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one
CID 10847682
2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
CID 54572172
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
3-[[(2R)-2,3-dihydroxypropyl]amino]-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 51408502
propan-2-yl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097464
propan-2-yl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2863246
6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one
CID 15004629
3,7,7-trimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydroquinolin-5-one
CID 102112501

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one?
The IUPAC name of 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one (CID 144511354) is 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one.
What is the SMILES notation for 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one?
The canonical SMILES for 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one is CC1=C([N+](=O)[O-])CC(C)(C)CC1=O.
What is the InChIKey of 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one?
The InChIKey is SHCXUJSWQDZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-7(10(12)13)4-9(2,3)5-8(6)11/h4-5H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one?
2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one has a molecular weight of 183.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one is sourced from PubChem (CID 144511354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).