6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one

C15H17NO4 — CID 102295657

IUPAC6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H17NO4/c1-15(2)8-7-13(17)12(9-15)14(18)10-3-5-11(6-4-10)16(19)20/h3-8,12,14,18H,9H2,1-2H3
InChIKeyXVFRWOFMWRDHOM-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.80
Rot. Bonds3

About 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one

6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 102295657) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID102295657
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H17NO4/c1-15(2)8-7-13(17)12(9-15)14(18)10-3-5-11(6-4-10)16(19)20/h3-8,12,14,18H,9H2,1-2H3
InChIKeyXVFRWOFMWRDHOM-UHFFFAOYSA-N
XLogP2.80
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.80
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 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one (CID 102295657) is 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is XVFRWOFMWRDHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2)8-7-13(17)12(9-15)14(18)10-3-5-11(6-4-10)16(19)20/h3-8,12,14,18H,9H2,1-2H3.
What are the key properties of 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one?
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 275.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102295657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).