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

C19H12N3O6- — CID 135831248

IUPAC4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
SMILESO=C(O)c1ccccc1/N=C/c1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1[O-]
InChIInChI=1S/C19H13N3O6/c23-18(24)14-6-1-2-7-15(14)20-11-16-19(25)28-17(21-16)9-8-12-4-3-5-13(10-12)22(26)27/h1-11,25H,(H,23,24)/p-1/b9-8+,20-11+
InChIKeyNOWRKTYVFZWNFR-XCUBKUTJSA-M
MW378.32 g/mol
LogP3.28
Rot. Bonds6

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

4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate (PubChem CID 135831248) has the molecular formula C19H12N3O6- and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate.

Molecular Properties

Compound Name4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
PubChem CID135831248
Molecular FormulaC19H12N3O6-
Molecular Weight378.32 g/mol
Exact Mass378.07
IUPAC Name4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate
SMILESO=C(O)c1ccccc1/N=C/c1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1[O-]
InChIInChI=1S/C19H13N3O6/c23-18(24)14-6-1-2-7-15(14)20-11-16-19(25)28-17(21-16)9-8-12-4-3-5-13(10-12)22(26)27/h1-11,25H,(H,23,24)/p-1/b9-8+,20-11+
InChIKeyNOWRKTYVFZWNFR-XCUBKUTJSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
The IUPAC name of 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate (CID 135831248) is 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate.
What is the SMILES notation for 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
The canonical SMILES for 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate is O=C(O)c1ccccc1/N=C/c1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1[O-].
What is the InChIKey of 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
The InChIKey is NOWRKTYVFZWNFR-XCUBKUTJSA-M. The full InChI is InChI=1S/C19H13N3O6/c23-18(24)14-6-1-2-7-15(14)20-11-16-19(25)28-17(21-16)9-8-12-4-3-5-13(10-12)22(26)27/h1-11,25H,(H,23,24)/p-1/b9-8+,20-11+.
What are the key properties of 4-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate?
4-[(2-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-[(2-carboxyphenyl)iminomethyl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-olate is sourced from PubChem (CID 135831248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).