4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol

C19H14N4O6 — CID 3875329

IUPAC4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
SMILESCc1ccc(/N=C/c2nc(C=Cc3cccc([N+](=O)[O-])c3)oc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c1-12-5-7-15(17(9-12)23(27)28)20-11-16-19(24)29-18(21-16)8-6-13-3-2-4-14(10-13)22(25)26/h2-11,24H,1H3/b8-6?,20-11+
InChIKeyFJHVZNVXBQNVJC-BIVJYTFUSA-N
MW394.34 g/mol
LogP4.43
Rot. Bonds6

About 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol

4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol (PubChem CID 3875329) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
PubChem CID3875329
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Name4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
SMILESCc1ccc(/N=C/c2nc(C=Cc3cccc([N+](=O)[O-])c3)oc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c1-12-5-7-15(17(9-12)23(27)28)20-11-16-19(24)29-18(21-16)8-6-13-3-2-4-14(10-13)22(25)26/h2-11,24H,1H3/b8-6?,20-11+
InChIKeyFJHVZNVXBQNVJC-BIVJYTFUSA-N
XLogP4.43
TPSA144.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
CID 135544694
4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
CID 135831248
4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
CID 135831246
cobalt(2+);bis(N-(2,4-dinitrophenyl)-1-(3-nitrophenyl)methanimine);chloride;hydroxide
CID 46196484
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
4-[(2-iodophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 4526242
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
The IUPAC name of 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol (CID 3875329) is 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol.
What is the SMILES notation for 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
The canonical SMILES for 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol is Cc1ccc(/N=C/c2nc(C=Cc3cccc([N+](=O)[O-])c3)oc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
The InChIKey is FJHVZNVXBQNVJC-BIVJYTFUSA-N. The full InChI is InChI=1S/C19H14N4O6/c1-12-5-7-15(17(9-12)23(27)28)20-11-16-19(24)29-18(21-16)8-6-13-3-2-4-14(10-13)22(25)26/h2-11,24H,1H3/b8-6?,20-11+.
What are the key properties of 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol has a molecular weight of 394.34 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol is sourced from PubChem (CID 3875329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).