3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one

C15H16N2O4 — CID 135399536

IUPAC3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cccc([N+](=O)[O-])c2)=C(O)C1
InChIInChI=1S/C15H16N2O4/c1-15(2)7-13(18)12(14(19)8-15)9-16-10-4-3-5-11(6-10)17(20)21/h3-6,9,18H,7-8H2,1-2H3/b16-9+
InChIKeyVOFHNXTWBFDPMY-CXUHLZMHSA-N
MW288.30 g/mol
LogP3.50
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135399536) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135399536
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cccc([N+](=O)[O-])c2)=C(O)C1
InChIInChI=1S/C15H16N2O4/c1-15(2)7-13(18)12(14(19)8-15)9-16-10-4-3-5-11(6-10)17(20)21/h3-6,9,18H,7-8H2,1-2H3/b16-9+
InChIKeyVOFHNXTWBFDPMY-CXUHLZMHSA-N
XLogP3.50
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one (CID 135399536) is 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2cccc([N+](=O)[O-])c2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is VOFHNXTWBFDPMY-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-15(2)7-13(18)12(14(19)8-15)9-16-10-4-3-5-11(6-10)17(20)21/h3-6,9,18H,7-8H2,1-2H3/b16-9+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 288.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(3-nitrophenyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135399536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).