2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one

C17H12N2O5 — CID 23257318

IUPAC2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
SMILESO=c1ccc2cccc3c2n1C(O)(c1ccc([N+](=O)[O-])cc1)CO3
InChIInChI=1S/C17H12N2O5/c20-15-9-4-11-2-1-3-14-16(11)18(15)17(21,10-24-14)12-5-7-13(8-6-12)19(22)23/h1-9,21H,10H2
InChIKeyAKZJZYJUHHJWMK-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.00
Rot. Bonds2

About 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one

2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one (PubChem CID 23257318) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one.

Molecular Properties

Compound Name2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
PubChem CID23257318
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
SMILESO=c1ccc2cccc3c2n1C(O)(c1ccc([N+](=O)[O-])cc1)CO3
InChIInChI=1S/C17H12N2O5/c20-15-9-4-11-2-1-3-14-16(11)18(15)17(21,10-24-14)12-5-7-13(8-6-12)19(22)23/h1-9,21H,10H2
InChIKeyAKZJZYJUHHJWMK-UHFFFAOYSA-N
XLogP2.00
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
The IUPAC name of 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one (CID 23257318) is 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one.
What is the SMILES notation for 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
The canonical SMILES for 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one is O=c1ccc2cccc3c2n1C(O)(c1ccc([N+](=O)[O-])cc1)CO3.
What is the InChIKey of 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
The InChIKey is AKZJZYJUHHJWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-15-9-4-11-2-1-3-14-16(11)18(15)17(21,10-24-14)12-5-7-13(8-6-12)19(22)23/h1-9,21H,10H2.
What are the key properties of 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one?
2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one has a molecular weight of 324.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one is sourced from PubChem (CID 23257318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).