1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone

C12H13NO5 — CID 15568042

IUPAC1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone
SMILESCC(=O)c1c(C)c([N+](=O)[O-])c(C)c(C(C)=O)c1O
InChIInChI=1S/C12H13NO5/c1-5-9(7(3)14)12(16)10(8(4)15)6(2)11(5)13(17)18/h16H,1-4H3
InChIKeyMELYPZAEBZXCFL-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.32
Rot. Bonds3

About 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone

1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone (PubChem CID 15568042) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone
PubChem CID15568042
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone
SMILESCC(=O)c1c(C)c([N+](=O)[O-])c(C)c(C(C)=O)c1O
InChIInChI=1S/C12H13NO5/c1-5-9(7(3)14)12(16)10(8(4)15)6(2)11(5)13(17)18/h16H,1-4H3
InChIKeyMELYPZAEBZXCFL-UHFFFAOYSA-N
XLogP2.32
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone?
The IUPAC name of 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone (CID 15568042) is 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone is CC(=O)c1c(C)c([N+](=O)[O-])c(C)c(C(C)=O)c1O.
What is the InChIKey of 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone?
The InChIKey is MELYPZAEBZXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-5-9(7(3)14)12(16)10(8(4)15)6(2)11(5)13(17)18/h16H,1-4H3.
What are the key properties of 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone?
1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone has a molecular weight of 251.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2-hydroxy-4,6-dimethyl-5-nitrophenyl)ethanone is sourced from PubChem (CID 15568042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).