1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one

C22H17N3O6 — CID 160916469

IUPAC1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1.O=C(/C=C/c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O3.C8H7NO3/c17-14(6-1-11-7-9-15-10-8-11)12-2-4-13(5-3-12)16(18)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h1-10H;2-5H,1H3/b6-1+;
InChIKeySRLUDVMKBAZOND-RRWNKNEUSA-N
MW419.39 g/mol
LogP4.68
Rot. Bonds6

About 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one

1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 160916469) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
PubChem CID160916469
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1.O=C(/C=C/c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O3.C8H7NO3/c17-14(6-1-11-7-9-15-10-8-11)12-2-4-13(5-3-12)16(18)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h1-10H;2-5H,1H3/b6-1+;
InChIKeySRLUDVMKBAZOND-RRWNKNEUSA-N
XLogP4.68
TPSA133.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 60583051
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one (CID 160916469) is 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one is CC(=O)c1ccc([N+](=O)[O-])cc1.O=C(/C=C/c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is SRLUDVMKBAZOND-RRWNKNEUSA-N. The full InChI is InChI=1S/C14H10N2O3.C8H7NO3/c17-14(6-1-11-7-9-15-10-8-11)12-2-4-13(5-3-12)16(18)19;1-6(10)7-2-4-8(5-3-7)9(11)12/h1-10H;2-5H,1H3/b6-1+;.
What are the key properties of 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one?
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 419.39 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 160916469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).