(3-nitrophenyl)-(1,3-oxazol-2-yl)methanone

C10H6N2O4 — CID 24723652

IUPAC(3-nitrophenyl)-(1,3-oxazol-2-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ncco1
InChIInChI=1S/C10H6N2O4/c13-9(10-11-4-5-16-10)7-2-1-3-8(6-7)12(14)15/h1-6H
InChIKeyGQXPLXSNMIJHBF-UHFFFAOYSA-N
MW218.17 g/mol
LogP1.81
Rot. Bonds3

About (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone

(3-nitrophenyl)-(1,3-oxazol-2-yl)methanone (PubChem CID 24723652) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(1,3-oxazol-2-yl)methanone
PubChem CID24723652
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name(3-nitrophenyl)-(1,3-oxazol-2-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ncco1
InChIInChI=1S/C10H6N2O4/c13-9(10-11-4-5-16-10)7-2-1-3-8(6-7)12(14)15/h1-6H
InChIKeyGQXPLXSNMIJHBF-UHFFFAOYSA-N
XLogP1.81
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone (CID 24723652) is (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1)c1ncco1.
What is the InChIKey of (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone?
The InChIKey is GQXPLXSNMIJHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4/c13-9(10-11-4-5-16-10)7-2-1-3-8(6-7)12(14)15/h1-6H.
What are the key properties of (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone?
(3-nitrophenyl)-(1,3-oxazol-2-yl)methanone has a molecular weight of 218.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 24723652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).