N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide

C11H9F3N2O4 — CID 163691157

IUPACN-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide
SMILESC/C(=C(/C=O)[N+](=O)[O-])[NH+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O4/c1-7(10(6-17)16(19)20)15(18)9-4-2-3-8(5-9)11(12,13)14/h2-6,15H,1H3/b10-7+
InChIKeyJTBKKKSJUNDDAH-JXMROGBWSA-N
MW290.20 g/mol
LogP1.43
Rot. Bonds4

About N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide

N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide (PubChem CID 163691157) has the molecular formula C11H9F3N2O4 and a molecular weight of 290.20 g/mol. Its IUPAC name is N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide.

Molecular Properties

Compound NameN-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide
PubChem CID163691157
Molecular FormulaC11H9F3N2O4
Molecular Weight290.20 g/mol
Exact Mass290.05
IUPAC NameN-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide
SMILESC/C(=C(/C=O)[N+](=O)[O-])[NH+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O4/c1-7(10(6-17)16(19)20)15(18)9-4-2-3-8(5-9)11(12,13)14/h2-6,15H,1H3/b10-7+
InChIKeyJTBKKKSJUNDDAH-JXMROGBWSA-N
XLogP1.43
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

N-methyl-N-[3-(trifluoromethyl)phenyl]nitramide
CID 139644460
2-acetyl-5,5-dihydroxy-4-nitro-3-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 135580993
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 159249644
2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 117266827
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
hydrazine;nitric acid;trifluoromethylbenzene
CID 174887362
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
N-methyl-N-[3-(trifluoromethyl)phenyl]formamide
CID 162541615

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide?
The IUPAC name of N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide (CID 163691157) is N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide.
What is the SMILES notation for N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide?
The canonical SMILES for N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide is C/C(=C(/C=O)[N+](=O)[O-])[NH+]([O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide?
The InChIKey is JTBKKKSJUNDDAH-JXMROGBWSA-N. The full InChI is InChI=1S/C11H9F3N2O4/c1-7(10(6-17)16(19)20)15(18)9-4-2-3-8(5-9)11(12,13)14/h2-6,15H,1H3/b10-7+.
What are the key properties of N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide?
N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide has a molecular weight of 290.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-nitro-4-oxobut-2-en-2-yl]-3-(trifluoromethyl)benzeneamine oxide is sourced from PubChem (CID 163691157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).