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

C10H11NO4 — CID 53435342

IUPAC1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C10H11NO4/c1-5-4-8(7(3)12)10(13)9(6(5)2)11(14)15/h4,13H,1-3H3
InChIKeyCNMHPLQSONTTSK-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.12
Rot. Bonds2

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

1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone (PubChem CID 53435342) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
PubChem CID53435342
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C10H11NO4/c1-5-4-8(7(3)12)10(13)9(6(5)2)11(14)15/h4,13H,1-3H3
InChIKeyCNMHPLQSONTTSK-UHFFFAOYSA-N
XLogP2.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.12
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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Related Compounds

1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
CID 53435343
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
CID 117278320
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
CID 56838439
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
1-(2-hydroxy-5-iodo-3-nitrophenyl)ethanone
CID 171026093
1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
CID 171025971

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone (CID 53435342) is 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone is CC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1O.
What is the InChIKey of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone?
The InChIKey is CNMHPLQSONTTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-4-8(7(3)12)10(13)9(6(5)2)11(14)15/h4,13H,1-3H3.
What are the key properties of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone?
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone has a molecular weight of 209.20 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 53435342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).