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

C11H13NO4 — CID 53435343

IUPAC1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C11H13NO4/c1-4-9(13)8-5-6(2)7(3)10(11(8)14)12(15)16/h5,14H,4H2,1-3H3
InChIKeyKNLBZTFYJMLZGP-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.51
Rot. Bonds3

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

1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one (PubChem CID 53435343) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
PubChem CID53435343
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1O
InChIInChI=1S/C11H13NO4/c1-4-9(13)8-5-6(2)7(3)10(11(8)14)12(15)16/h5,14H,4H2,1-3H3
InChIKeyKNLBZTFYJMLZGP-UHFFFAOYSA-N
XLogP2.51
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.51
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-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
1-(2-hydroxy-5-methyl-3-propanoylphenyl)propan-1-one
CID 71333475
1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one
CID 175010805
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
2,4,5-trimethyl-3-nitroaniline
CID 826113
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one (CID 53435343) is 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one is CCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1O.
What is the InChIKey of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one?
The InChIKey is KNLBZTFYJMLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-9(13)8-5-6(2)7(3)10(11(8)14)12(15)16/h5,14H,4H2,1-3H3.
What are the key properties of 1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one?
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one has a molecular weight of 223.23 g/mol, XLogP of 2.51, 3 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)propan-1-one is sourced from PubChem (CID 53435343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).