3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one

C18H18N2O5 — CID 102045879

IUPAC3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
SMILESCC(=O)C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-13(21)17(11-14-5-3-2-4-6-14)18(12-19(22)23)15-7-9-16(10-8-15)20(24)25/h2-10,17-18H,11-12H2,1H3
InChIKeyIPCYBPPORPJKIM-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.40
Rot. Bonds8

About 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one

3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one (PubChem CID 102045879) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
PubChem CID102045879
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
SMILESCC(=O)C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-13(21)17(11-14-5-3-2-4-6-14)18(12-19(22)23)15-7-9-16(10-8-15)20(24)25/h2-10,17-18H,11-12H2,1H3
InChIKeyIPCYBPPORPJKIM-UHFFFAOYSA-N
XLogP3.40
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide
CID 15525486
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
2,2-bis(4-nitrophenyl)-N-(1-phenylpropan-2-yl)acetamide
CID 3104542
(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 139116738
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one?
The IUPAC name of 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one (CID 102045879) is 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one.
What is the SMILES notation for 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one?
The canonical SMILES for 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one is CC(=O)C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one?
The InChIKey is IPCYBPPORPJKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(21)17(11-14-5-3-2-4-6-14)18(12-19(22)23)15-7-9-16(10-8-15)20(24)25/h2-10,17-18H,11-12H2,1H3.
What are the key properties of 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one?
3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one has a molecular weight of 342.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one is sourced from PubChem (CID 102045879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).