1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone

C16H14N2O5 — CID 88505164

IUPAC1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
SMILESC=Cc1ccc([N+](=O)[O-])cc1.CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3.C8H7NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12;1-2-7-3-5-8(6-4-7)9(10)11/h2-5H,1H3;2-6H,1H2
InChIKeyPLPYVCWYGIZKKX-UHFFFAOYSA-N
MW314.30 g/mol
LogP4.04
Rot. Bonds4

About 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone

1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone (PubChem CID 88505164) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
PubChem CID88505164
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
SMILESC=Cc1ccc([N+](=O)[O-])cc1.CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3.C8H7NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12;1-2-7-3-5-8(6-4-7)9(10)11/h2-5H,1H3;2-6H,1H2
InChIKeyPLPYVCWYGIZKKX-UHFFFAOYSA-N
XLogP4.04
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.04
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

ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
1-[7-acetyl-9-[(4-nitrophenyl)methylidene]fluoren-2-yl]ethanone
CID 46502063
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
1-phenylethanone;styrene
CID 19811140
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
[(1Z)-1-(4-nitrophenyl)penta-1,4-dien-3-yl] acetate
CID 72545467
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
CID 122509352
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone?
The IUPAC name of 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone (CID 88505164) is 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone is C=Cc1ccc([N+](=O)[O-])cc1.CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone?
The InChIKey is PLPYVCWYGIZKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C8H7NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12;1-2-7-3-5-8(6-4-7)9(10)11/h2-5H,1H3;2-6H,1H2.
What are the key properties of 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone?
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone has a molecular weight of 314.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 88505164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).