2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone

C22H16N2O6 — CID 2748910

IUPAC2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
SMILESO=C(Cc1cc(CC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H16N2O6/c25-21(15-7-3-1-4-8-15)12-17-11-18(13-22(26)16-9-5-2-6-10-16)20(24(29)30)14-19(17)23(27)28/h1-11,14H,12-13H2
InChIKeyRAWVDBOQZCINPP-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.35
Rot. Bonds8

About 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone

2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone (PubChem CID 2748910) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
PubChem CID2748910
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
SMILESO=C(Cc1cc(CC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H16N2O6/c25-21(15-7-3-1-4-8-15)12-17-11-18(13-22(26)16-9-5-2-6-10-16)20(24(29)30)14-19(17)23(27)28/h1-11,14H,12-13H2
InChIKeyRAWVDBOQZCINPP-UHFFFAOYSA-N
XLogP4.35
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
CID 54268944
2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone
CID 178070733
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
CID 11326075
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone?
The IUPAC name of 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone (CID 2748910) is 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone.
What is the SMILES notation for 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone?
The canonical SMILES for 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone is O=C(Cc1cc(CC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone?
The InChIKey is RAWVDBOQZCINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c25-21(15-7-3-1-4-8-15)12-17-11-18(13-22(26)16-9-5-2-6-10-16)20(24(29)30)14-19(17)23(27)28/h1-11,14H,12-13H2.
What are the key properties of 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone?
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone has a molecular weight of 404.38 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone is sourced from PubChem (CID 2748910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).