3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate

C14H8N2O5 — CID 30116271

IUPAC3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c([O-])oc2cccc[n+]12
InChIInChI=1S/C14H8N2O5/c17-13(9-4-6-10(7-5-9)16(19)20)12-14(18)21-11-3-1-2-8-15(11)12/h1-8H
InChIKeyJEFCCXAODIOYEG-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.23
Rot. Bonds3

About 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate

3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate (PubChem CID 30116271) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
PubChem CID30116271
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c([O-])oc2cccc[n+]12
InChIInChI=1S/C14H8N2O5/c17-13(9-4-6-10(7-5-9)16(19)20)12-14(18)21-11-3-1-2-8-15(11)12/h1-8H
InChIKeyJEFCCXAODIOYEG-UHFFFAOYSA-N
XLogP1.23
TPSA100.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.23
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone
CID 3160434
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone
CID 30116029
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
4-(4-nitrobenzoyl)benzoate
CID 6943506
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
The IUPAC name of 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate (CID 30116271) is 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate.
What is the SMILES notation for 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
The canonical SMILES for 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate is O=C(c1ccc([N+](=O)[O-])cc1)c1c([O-])oc2cccc[n+]12.
What is the InChIKey of 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
The InChIKey is JEFCCXAODIOYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5/c17-13(9-4-6-10(7-5-9)16(19)20)12-14(18)21-11-3-1-2-8-15(11)12/h1-8H.
What are the key properties of 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate?
3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate has a molecular weight of 284.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate is sourced from PubChem (CID 30116271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).