(4-nitrophenyl)-phenylmethanone;1,3-oxazole

C16H12N2O4 — CID 174562842

IUPAC(4-nitrophenyl)-phenylmethanone;1,3-oxazole
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.c1cocn1
InChIInChI=1S/C13H9NO3.C3H3NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2-5-3-4-1/h1-9H;1-3H
InChIKeyDZNDISYIAPGKBE-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.50
Rot. Bonds3

About (4-nitrophenyl)-phenylmethanone;1,3-oxazole

(4-nitrophenyl)-phenylmethanone;1,3-oxazole (PubChem CID 174562842) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;1,3-oxazole.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;1,3-oxazole
PubChem CID174562842
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(4-nitrophenyl)-phenylmethanone;1,3-oxazole
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.c1cocn1
InChIInChI=1S/C13H9NO3.C3H3NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2-5-3-4-1/h1-9H;1-3H
InChIKeyDZNDISYIAPGKBE-UHFFFAOYSA-N
XLogP3.50
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]methanimine
CID 2739388
2-(4-Nitrobenzoyl)oxazole
CID 24723653
3-Methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole
CID 164971385
2-Fluoro-4-nitrobenzaldehyde;5-(2-fluoro-4-nitrophenyl)-1,3-oxazole
CID 165010618
(3-Nitrophenyl)-phenylmethanone;1,3-oxazole
CID 174548076
1-(3-Nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923959
1-(4-Nitrophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106924007

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;1,3-oxazole?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;1,3-oxazole (CID 174562842) is (4-nitrophenyl)-phenylmethanone;1,3-oxazole.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;1,3-oxazole?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;1,3-oxazole is O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.c1cocn1.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;1,3-oxazole?
The InChIKey is DZNDISYIAPGKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C3H3NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2-5-3-4-1/h1-9H;1-3H.
What are the key properties of (4-nitrophenyl)-phenylmethanone;1,3-oxazole?
(4-nitrophenyl)-phenylmethanone;1,3-oxazole has a molecular weight of 296.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;1,3-oxazole is sourced from PubChem (CID 174562842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).