4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate

C19H12N3O6- — CID 135831246

IUPAC4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
SMILESO=C(O)c1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2[O-])cc1
InChIInChI=1S/C19H13N3O6/c23-18(24)13-5-7-14(8-6-13)20-11-16-19(25)28-17(21-16)9-4-12-2-1-3-15(10-12)22(26)27/h1-11,25H,(H,23,24)/p-1/b9-4+,20-11+
InChIKeyGUNQQTLDVKXGQV-ZMAJVBOJSA-M
MW378.32 g/mol
LogP3.28
Rot. Bonds6

About 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate

4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate (PubChem CID 135831246) has the molecular formula C19H12N3O6- and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
PubChem CID135831246
Molecular FormulaC19H12N3O6-
Molecular Weight378.32 g/mol
Exact Mass378.07
IUPAC Name4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
SMILESO=C(O)c1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2[O-])cc1
InChIInChI=1S/C19H13N3O6/c23-18(24)13-5-7-14(8-6-13)20-11-16-19(25)28-17(21-16)9-4-12-2-1-3-15(10-12)22(26)27/h1-11,25H,(H,23,24)/p-1/b9-4+,20-11+
InChIKeyGUNQQTLDVKXGQV-ZMAJVBOJSA-M
XLogP3.28
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
CID 135831248
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
4-[(4-methyl-2-nitrophenyl)iminomethyl]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
CID 3875329
4-[(2-bromo-4-methylphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-ol
CID 135544694
4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
benzoic acid;3-nitrobenzaldehyde
CID 174639246
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
4-[8-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 46900552
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
The IUPAC name of 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate (CID 135831246) is 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate.
What is the SMILES notation for 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
The canonical SMILES for 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate is O=C(O)c1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2[O-])cc1.
What is the InChIKey of 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
The InChIKey is GUNQQTLDVKXGQV-ZMAJVBOJSA-M. The full InChI is InChI=1S/C19H13N3O6/c23-18(24)13-5-7-14(8-6-13)20-11-16-19(25)28-17(21-16)9-4-12-2-1-3-15(10-12)22(26)27/h1-11,25H,(H,23,24)/p-1/b9-4+,20-11+.
What are the key properties of 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate has a molecular weight of 378.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate is sourced from PubChem (CID 135831246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).