3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one

C11H10N2O4 — CID 154683486

IUPAC3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one
SMILESCCn1cc(-c2cccc([N+](=O)[O-])c2)oc1=O
InChIInChI=1S/C11H10N2O4/c1-2-12-7-10(17-11(12)14)8-4-3-5-9(6-8)13(15)16/h3-7H,2H2,1H3
InChIKeyKAJCANFTBUTTOL-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.04
Rot. Bonds3

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

3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one (PubChem CID 154683486) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one
PubChem CID154683486
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one
SMILESCCn1cc(-c2cccc([N+](=O)[O-])c2)oc1=O
InChIInChI=1S/C11H10N2O4/c1-2-12-7-10(17-11(12)14)8-4-3-5-9(6-8)13(15)16/h3-7H,2H2,1H3
InChIKeyKAJCANFTBUTTOL-UHFFFAOYSA-N
XLogP2.04
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.04
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-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698
butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
CID 7443225
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
3-chloro-4-(dimethylamino)-6-(3-nitrophenyl)pyran-2-one
CID 2805945
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
1-butyl-3-(hydroxymethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517056

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one?
The IUPAC name of 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one (CID 154683486) is 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one.
What is the SMILES notation for 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one?
The canonical SMILES for 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one is CCn1cc(-c2cccc([N+](=O)[O-])c2)oc1=O.
What is the InChIKey of 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one?
The InChIKey is KAJCANFTBUTTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-12-7-10(17-11(12)14)8-4-3-5-9(6-8)13(15)16/h3-7H,2H2,1H3.
What are the key properties of 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one?
3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one has a molecular weight of 234.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one is sourced from PubChem (CID 154683486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).