5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

C13H8F2N2O5 — CID 13377176

IUPAC5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
SMILESCC1Cc2c(F)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C13H8F2N2O5/c1-4-2-5-8(14)9(15)11(17(21)22)7-10(5)16(4)3-6(12(7)18)13(19)20/h3-4H,2H2,1H3,(H,19,20)
InChIKeyJYRYPXFWJCSUNZ-UHFFFAOYSA-N
MW310.21 g/mol
LogP2.00
Rot. Bonds2

About 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (PubChem CID 13377176) has the molecular formula C13H8F2N2O5 and a molecular weight of 310.21 g/mol. Its IUPAC name is 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
PubChem CID13377176
Molecular FormulaC13H8F2N2O5
Molecular Weight310.21 g/mol
Exact Mass310.04
IUPAC Name5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
SMILESCC1Cc2c(F)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C13H8F2N2O5/c1-4-2-5-8(14)9(15)11(17(21)22)7-10(5)16(4)3-6(12(7)18)13(19)20/h3-4H,2H2,1H3,(H,19,20)
InChIKeyJYRYPXFWJCSUNZ-UHFFFAOYSA-N
XLogP2.00
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.00
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'}

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Related Compounds

1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23364523
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907
1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 86732834
11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
CID 139620093
5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 18649749
8-fluoro-2-methyl-10-oxo-4-oxa-1,6-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 169152713
5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67754534
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 15382782
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 688333
7-fluoro-10,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 21445360

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The IUPAC name of 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (CID 13377176) is 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.
What is the SMILES notation for 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The canonical SMILES for 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is CC1Cc2c(F)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The InChIKey is JYRYPXFWJCSUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O5/c1-4-2-5-8(14)9(15)11(17(21)22)7-10(5)16(4)3-6(12(7)18)13(19)20/h3-4H,2H2,1H3,(H,19,20).
What are the key properties of 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid has a molecular weight of 310.21 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is sourced from PubChem (CID 13377176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).