5-(4-nitrophenyl)-3H-1,3-oxazol-2-one

C9H6N2O4 — CID 822133

IUPAC5-(4-nitrophenyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H6N2O4/c12-9-10-5-8(15-9)6-1-3-7(4-2-6)11(13)14/h1-5H,(H,10,12)
InChIKeySEHUDHVEXGRFKF-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.54
Rot. Bonds2

About 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one

5-(4-nitrophenyl)-3H-1,3-oxazol-2-one (PubChem CID 822133) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3H-1,3-oxazol-2-one
PubChem CID822133
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name5-(4-nitrophenyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H6N2O4/c12-9-10-5-8(15-9)6-1-3-7(4-2-6)11(13)14/h1-5H,(H,10,12)
InChIKeySEHUDHVEXGRFKF-UHFFFAOYSA-N
XLogP1.54
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-nitro-3H-1,3-oxazol-2-one
CID 139695934
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
2-(4-nitrophenyl)chromen-4-one
CID 622510
2-(4-nitrophenyl)-1-benzofuran
CID 638459
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
2-chloro-4-(4-nitrophenyl)-1H-pyrrole
CID 143271381
4-methyl-2-(4-nitrophenyl)-1H-pyrrole
CID 102097290
2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
CID 14592583
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
CID 59711141
CID 59711141

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one?
The IUPAC name of 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one (CID 822133) is 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one is O=c1[nH]cc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one?
The InChIKey is SEHUDHVEXGRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-9-10-5-8(15-9)6-1-3-7(4-2-6)11(13)14/h1-5H,(H,10,12).
What are the key properties of 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one?
5-(4-nitrophenyl)-3H-1,3-oxazol-2-one has a molecular weight of 206.16 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3H-1,3-oxazol-2-one is sourced from PubChem (CID 822133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).