(4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

C12H9Cl3N2O3 — CID 125476196

IUPAC(4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(/C=C/[C@H]2COC(C(Cl)(Cl)Cl)=N2)c1
InChIInChI=1S/C12H9Cl3N2O3/c13-12(14,15)11-16-9(7-20-11)5-4-8-2-1-3-10(6-8)17(18)19/h1-6,9H,7H2/b5-4+/t9-/m0/s1
InChIKeyIWCYSPBGSBYZIG-MOVJSRMASA-N
MW335.57 g/mol
LogP3.78
Rot. Bonds3

About (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

(4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 125476196) has the molecular formula C12H9Cl3N2O3 and a molecular weight of 335.57 g/mol. Its IUPAC name is (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID125476196
Molecular FormulaC12H9Cl3N2O3
Molecular Weight335.57 g/mol
Exact Mass333.97
IUPAC Name(4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(/C=C/[C@H]2COC(C(Cl)(Cl)Cl)=N2)c1
InChIInChI=1S/C12H9Cl3N2O3/c13-12(14,15)11-16-9(7-20-11)5-4-8-2-1-3-10(6-8)17(18)19/h1-6,9H,7H2/b5-4+/t9-/m0/s1
InChIKeyIWCYSPBGSBYZIG-MOVJSRMASA-N
XLogP3.78
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
4-[2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67151593
3-[(E)-2-(3-nitrophenyl)ethenyl]morpholine
CID 104704037
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
CID 175409039
CID 175409039
1-nitro-3-(trichloromethyl)benzene
CID 2777269
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[[(2R)-oxiran-2-yl]methoxy]quinoxaline
CID 51643668

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (CID 125476196) is (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is O=[N+]([O-])c1cccc(/C=C/[C@H]2COC(C(Cl)(Cl)Cl)=N2)c1.
What is the InChIKey of (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is IWCYSPBGSBYZIG-MOVJSRMASA-N. The full InChI is InChI=1S/C12H9Cl3N2O3/c13-12(14,15)11-16-9(7-20-11)5-4-8-2-1-3-10(6-8)17(18)19/h1-6,9H,7H2/b5-4+/t9-/m0/s1.
What are the key properties of (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 335.57 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-2-(3-nitrophenyl)ethenyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 125476196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).