1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione

C16H13NO5 — CID 10566042

IUPAC1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
SMILESCc1ccc(O)c(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO5/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(6-4-11)17(21)22/h2-8,18H,9H2,1H3
InChIKeyOKTZVCQDPIFHMO-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione

1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione (PubChem CID 10566042) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
PubChem CID10566042
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
SMILESCc1ccc(O)c(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13NO5/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(6-4-11)17(21)22/h2-8,18H,9H2,1H3
InChIKeyOKTZVCQDPIFHMO-UHFFFAOYSA-N
XLogP3.06
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
CID 43321283
1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10449289
1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione
CID 10600433
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
2-(5-chloro-2-hydroxyphenyl)-1-(4-nitrophenyl)ethanone
CID 157380629
sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate
CID 110193908
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione (CID 10566042) is 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione is Cc1ccc(O)c(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione?
The InChIKey is OKTZVCQDPIFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-10-2-7-14(18)13(8-10)16(20)9-15(19)11-3-5-12(6-4-11)17(21)22/h2-8,18H,9H2,1H3.
What are the key properties of 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione?
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione has a molecular weight of 299.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 10566042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).