10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

C16H6F2N2O6 — CID 14316870

IUPAC10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C16H6F2N2O6/c17-9-4-7-13-15(12(9)18)26-11-3-6(20(24)25)1-2-10(11)19(13)5-8(14(7)21)16(22)23/h1-5H,(H,22,23)
InChIKeyVAUQBYDQMDKROC-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.98
Rot. Bonds2

About 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid

10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (PubChem CID 14316870) has the molecular formula C16H6F2N2O6 and a molecular weight of 360.23 g/mol. Its IUPAC name is 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
PubChem CID14316870
Molecular FormulaC16H6F2N2O6
Molecular Weight360.23 g/mol
Exact Mass360.02
IUPAC Name10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C16H6F2N2O6/c17-9-4-7-13-15(12(9)18)26-11-3-6(20(24)25)1-2-10(11)19(13)5-8(14(7)21)16(22)23/h1-5H,(H,22,23)
InChIKeyVAUQBYDQMDKROC-UHFFFAOYSA-N
XLogP2.98
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.98
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 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
The IUPAC name of 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid (CID 14316870) is 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid.
What is the SMILES notation for 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
The canonical SMILES for 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
The InChIKey is VAUQBYDQMDKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F2N2O6/c17-9-4-7-13-15(12(9)18)26-11-3-6(20(24)25)1-2-10(11)19(13)5-8(14(7)21)16(22)23/h1-5H,(H,22,23).
What are the key properties of 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid?
10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid has a molecular weight of 360.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-difluoro-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid is sourced from PubChem (CID 14316870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).