4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate

C16H9N2O5- — CID 7345375

IUPAC4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
SMILESO=C1OC(c2ccccc2)=N/C1=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H10N2O5/c19-14-7-6-12(18(21)22)8-11(14)9-13-16(20)23-15(17-13)10-4-2-1-3-5-10/h1-9,19H/p-1/b13-9-
InChIKeyQIQHRYFDXTWGFB-LCYFTJDESA-M
MW309.26 g/mol
LogP2.01
Rot. Bonds3

About 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate

4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate (PubChem CID 7345375) has the molecular formula C16H9N2O5- and a molecular weight of 309.26 g/mol. Its IUPAC name is 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
PubChem CID7345375
Molecular FormulaC16H9N2O5-
Molecular Weight309.26 g/mol
Exact Mass309.05
IUPAC Name4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
SMILESO=C1OC(c2ccccc2)=N/C1=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H10N2O5/c19-14-7-6-12(18(21)22)8-11(14)9-13-16(20)23-15(17-13)10-4-2-1-3-5-10/h1-9,19H/p-1/b13-9-
InChIKeyQIQHRYFDXTWGFB-LCYFTJDESA-M
XLogP2.01
TPSA104.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2898403
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9312879
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
CID 45105449
(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6089178
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate?
The IUPAC name of 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate (CID 7345375) is 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate?
The canonical SMILES for 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate is O=C1OC(c2ccccc2)=N/C1=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate?
The InChIKey is QIQHRYFDXTWGFB-LCYFTJDESA-M. The full InChI is InChI=1S/C16H10N2O5/c19-14-7-6-12(18(21)22)8-11(14)9-13-16(20)23-15(17-13)10-4-2-1-3-5-10/h1-9,19H/p-1/b13-9-.
What are the key properties of 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate?
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate has a molecular weight of 309.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate is sourced from PubChem (CID 7345375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).