3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one

C12H19NO4 — CID 10847682

IUPAC3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(CC(C)(C)[N+](=O)[O-])=C(O)C1
InChIInChI=1S/C12H19NO4/c1-11(2)6-9(14)8(10(15)7-11)5-12(3,4)13(16)17/h14H,5-7H2,1-4H3
InChIKeyRDYHHSWRAOWBJI-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.63
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one (PubChem CID 10847682) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one
PubChem CID10847682
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(CC(C)(C)[N+](=O)[O-])=C(O)C1
InChIInChI=1S/C12H19NO4/c1-11(2)6-9(14)8(10(15)7-11)5-12(3,4)13(16)17/h14H,5-7H2,1-4H3
InChIKeyRDYHHSWRAOWBJI-UHFFFAOYSA-N
XLogP2.63
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one (CID 10847682) is 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(CC(C)(C)[N+](=O)[O-])=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one?
The InChIKey is RDYHHSWRAOWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2)6-9(14)8(10(15)7-11)5-12(3,4)13(16)17/h14H,5-7H2,1-4H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one has a molecular weight of 241.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(2-methyl-2-nitropropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10847682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).