(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one

C17H12N2O6 — CID 15587742

IUPAC(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O6/c20-15(10-3-11-1-6-13(7-2-11)18(21)22)17-16(25-17)12-4-8-14(9-5-12)19(23)24/h1-10,16-17H/b10-3+
InChIKeyKTFKQLNWUAKWAU-XCVCLJGOSA-N
MW340.29 g/mol
LogP3.23
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one (PubChem CID 15587742) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one
PubChem CID15587742
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O6/c20-15(10-3-11-1-6-13(7-2-11)18(21)22)17-16(25-17)12-4-8-14(9-5-12)19(23)24/h1-10,16-17H/b10-3+
InChIKeyKTFKQLNWUAKWAU-XCVCLJGOSA-N
XLogP3.23
TPSA115.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
3-(4-nitrophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 67254826
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(E)-1-[(2R,3R)-1-benzhydryl-3-(4-nitrophenyl)aziridin-2-yl]-3-phenylprop-2-en-1-one
CID 16655892
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one (CID 15587742) is (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one?
The InChIKey is KTFKQLNWUAKWAU-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-15(10-3-11-1-6-13(7-2-11)18(21)22)17-16(25-17)12-4-8-14(9-5-12)19(23)24/h1-10,16-17H/b10-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one has a molecular weight of 340.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-[3-(4-nitrophenyl)oxiran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 15587742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).