(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone

C14H9N2O5+ — CID 3160434

IUPAC(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1c(O)oc2cccc[n+]12
InChIInChI=1S/C14H8N2O5/c17-13(9-4-3-5-10(8-9)16(19)20)12-14(18)21-11-6-1-2-7-15(11)12/h1-8H/p+1
InChIKeyOPUFJRKWFPLLJA-UHFFFAOYSA-O
MW285.24 g/mol
LogP1.86
Rot. Bonds3

About (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone

(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone (PubChem CID 3160434) has the molecular formula C14H9N2O5+ and a molecular weight of 285.24 g/mol. Its IUPAC name is (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone
PubChem CID3160434
Molecular FormulaC14H9N2O5+
Molecular Weight285.24 g/mol
Exact Mass285.05
IUPAC Name(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1c(O)oc2cccc[n+]12
InChIInChI=1S/C14H8N2O5/c17-13(9-4-3-5-10(8-9)16(19)20)12-14(18)21-11-6-1-2-7-15(11)12/h1-8H/p+1
InChIKeyOPUFJRKWFPLLJA-UHFFFAOYSA-O
XLogP1.86
TPSA97.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(4-nitrobenzoyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
CID 30116271
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
4-(3-nitrobenzoyl)benzoic acid
CID 803392
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
formyl 3-nitrobenzoate
CID 151361935
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
3-nitrobenzoyl iodide
CID 87511250
pyridin-1-ium-1-ylmethyl 3-nitrobenzoate
CID 20560529
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone (CID 3160434) is (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)c1c(O)oc2cccc[n+]12.
What is the InChIKey of (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone?
The InChIKey is OPUFJRKWFPLLJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H8N2O5/c17-13(9-4-3-5-10(8-9)16(19)20)12-14(18)21-11-6-1-2-7-15(11)12/h1-8H/p+1.
What are the key properties of (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone?
(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone has a molecular weight of 285.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 3160434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).