8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C12H6N4O3S — CID 23341995

IUPAC8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C12H6N4O3S/c13-4-7-11-10(5-14-12(7)17)20-9-3-6(16(18)19)1-2-8(9)15-11/h1-3,5,15H,(H,14,17)
InChIKeyUUZRXORMOLGAON-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.36
Rot. Bonds1

About 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23341995) has the molecular formula C12H6N4O3S and a molecular weight of 286.27 g/mol. Its IUPAC name is 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23341995
Molecular FormulaC12H6N4O3S
Molecular Weight286.27 g/mol
Exact Mass286.02
IUPAC Name8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C12H6N4O3S/c13-4-7-11-10(5-14-12(7)17)20-9-3-6(16(18)19)1-2-8(9)15-11/h1-3,5,15H,(H,14,17)
InChIKeyUUZRXORMOLGAON-UHFFFAOYSA-N
XLogP2.36
TPSA111.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
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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Related Compounds

2,3-dihydro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 12570234
8-amino-2,3-dihydro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341992
5-methyl-3-oxo-2H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 44381296
7-Amino-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 145955068
7-Nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 145974801
3,10-Dioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23342011
3,10,10-Trioxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341982
2,3-dihydro-2-methyl-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23342009
7-Fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341988
7-Nitro-1,3,10,10a-tetrahydropyrimido[5,4-b][1,4]benzothiazin-2-one
CID 178340439
2,3-dihydro-8-nitro-3-oxo-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile 10-oxide
CID 23341994
6-Nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 23341997

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23341995) is 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)Sc1cc([N+](=O)[O-])ccc1N2.
What is the InChIKey of 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is UUZRXORMOLGAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O3S/c13-4-7-11-10(5-14-12(7)17)20-9-3-6(16(18)19)1-2-8(9)15-11/h1-3,5,15H,(H,14,17).
What are the key properties of 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 286.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23341995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).