4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride

C13H15ClN2O3 — CID 6447775

IUPAC4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
SMILESCC1(C)COC(/C=C/c2cccc([N+](=O)[O-])c2)=N1.Cl
InChIInChI=1S/C13H14N2O3.ClH/c1-13(2)9-18-12(14-13)7-6-10-4-3-5-11(8-10)15(16)17;/h3-8H,9H2,1-2H3;1H/b7-6+;
InChIKeyNWWWVRXFMWRQAM-UHDJGPCESA-N
MW282.73 g/mol
LogP3.24
Rot. Bonds3

About 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride

4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride (PubChem CID 6447775) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
PubChem CID6447775
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
SMILESCC1(C)COC(/C=C/c2cccc([N+](=O)[O-])c2)=N1.Cl
InChIInChI=1S/C13H14N2O3.ClH/c1-13(2)9-18-12(14-13)7-6-10-4-3-5-11(8-10)15(16)17;/h3-8H,9H2,1-2H3;1H/b7-6+;
InChIKeyNWWWVRXFMWRQAM-UHDJGPCESA-N
XLogP3.24
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
CID 10036726
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
CID 85382158
2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101202534
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]naphthalene
CID 100934830
(4E)-4-[(2-fluorophenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368660
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride?
The IUPAC name of 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride (CID 6447775) is 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride.
What is the SMILES notation for 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride?
The canonical SMILES for 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride is CC1(C)COC(/C=C/c2cccc([N+](=O)[O-])c2)=N1.Cl.
What is the InChIKey of 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride?
The InChIKey is NWWWVRXFMWRQAM-UHDJGPCESA-N. The full InChI is InChI=1S/C13H14N2O3.ClH/c1-13(2)9-18-12(14-13)7-6-10-4-3-5-11(8-10)15(16)17;/h3-8H,9H2,1-2H3;1H/b7-6+;.
What are the key properties of 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride?
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride has a molecular weight of 282.73 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride is sourced from PubChem (CID 6447775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).