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

C15H10N2O7 — CID 10449289

IUPAC1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
SMILESO=C(CC(=O)c1cccc([N+](=O)[O-])c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O7/c18-13(9-4-6-10(7-5-9)16(21)22)8-14(19)11-2-1-3-12(15(11)20)17(23)24/h1-7,20H,8H2
InChIKeyWHKWPPDHSQAKKU-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.66
Rot. Bonds6

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

1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione (PubChem CID 10449289) has the molecular formula C15H10N2O7 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
PubChem CID10449289
Molecular FormulaC15H10N2O7
Molecular Weight330.25 g/mol
Exact Mass330.05
IUPAC Name1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
SMILESO=C(CC(=O)c1cccc([N+](=O)[O-])c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O7/c18-13(9-4-6-10(7-5-9)16(21)22)8-14(19)11-2-1-3-12(15(11)20)17(23)24/h1-7,20H,8H2
InChIKeyWHKWPPDHSQAKKU-UHFFFAOYSA-N
XLogP2.66
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
2-hydroxy-3-nitro-N-phenylbenzamide;2-hydroxy-N-phenylbenzamide
CID 157455214
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
2-hydroxy-N-[2-[(4-nitrobenzoyl)amino]ethyl]benzamide
CID 60572009
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 688188
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
CID 43321283
4-nitro-N'-[2-(2-nitrophenyl)acetyl]benzohydrazide
CID 3388381
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione (CID 10449289) is 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione is O=C(CC(=O)c1cccc([N+](=O)[O-])c1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione?
The InChIKey is WHKWPPDHSQAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O7/c18-13(9-4-6-10(7-5-9)16(21)22)8-14(19)11-2-1-3-12(15(11)20)17(23)24/h1-7,20H,8H2.
What are the key properties of 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione?
1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione has a molecular weight of 330.25 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 10449289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).