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

C19H14BrN3O4 — CID 135544694

IUPAC4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
SMILESCc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)c(Br)c1
InChIInChI=1S/C19H14BrN3O4/c1-12-5-7-16(15(20)9-12)21-11-17-19(24)27-18(22-17)8-6-13-3-2-4-14(10-13)23(25)26/h2-11,24H,1H3/b8-6+,21-11+
InChIKeyAWXAYNAATGIAED-UJYDWOFLSA-N
MW428.24 g/mol
LogP5.28
Rot. Bonds5

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

4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol (PubChem CID 135544694) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
PubChem CID135544694
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
SMILESCc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)c(Br)c1
InChIInChI=1S/C19H14BrN3O4/c1-12-5-7-16(15(20)9-12)21-11-17-19(24)27-18(22-17)8-6-13-3-2-4-14(10-13)23(25)26/h2-11,24H,1H3/b8-6+,21-11+
InChIKeyAWXAYNAATGIAED-UJYDWOFLSA-N
XLogP5.28
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.24
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
CID 3875329
4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
CID 135831248
4-[(2-bromo-4-methylphenyl)iminomethyl]-2-(3-methoxyphenyl)-1,3-oxazol-5-ol
CID 3307056
4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
CID 135831246
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
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
cobalt(2+);bis(N-(2,4-dinitrophenyl)-1-(3-nitrophenyl)methanimine);chloride;hydroxide
CID 46196484
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
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-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
The IUPAC name of 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol (CID 135544694) is 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol.
What is the SMILES notation for 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
The canonical SMILES for 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol is Cc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
The InChIKey is AWXAYNAATGIAED-UJYDWOFLSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-12-5-7-16(15(20)9-12)21-11-17-19(24)27-18(22-17)8-6-13-3-2-4-14(10-13)23(25)26/h2-11,24H,1H3/b8-6+,21-11+.
What are the key properties of 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol?
4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol has a molecular weight of 428.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol is sourced from PubChem (CID 135544694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).