1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone

C15H11N3O6S — CID 143608888

IUPAC1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone
SMILESCC(=O)N1C2=CC=C([N+](=O)[O-])CC=C2S(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H11N3O6S/c1-9(19)16-12-5-2-10(17(20)21)4-7-14(12)25(24)15-8-11(18(22)23)3-6-13(15)16/h2-3,5-8H,4H2,1H3
InChIKeyRJIMZTCYHHGIQG-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.40
Rot. Bonds2

About 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone

1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone (PubChem CID 143608888) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone.

Molecular Properties

Compound Name1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone
PubChem CID143608888
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone
SMILESCC(=O)N1C2=CC=C([N+](=O)[O-])CC=C2S(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H11N3O6S/c1-9(19)16-12-5-2-10(17(20)21)4-7-14(12)25(24)15-8-11(18(22)23)3-6-13(15)16/h2-3,5-8H,4H2,1H3
InChIKeyRJIMZTCYHHGIQG-UHFFFAOYSA-N
XLogP2.40
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
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

1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
CID 170837330
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-iodo-1-methyl-5-nitro-2,1-benzothiazole
CID 134938491
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone?
The IUPAC name of 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone (CID 143608888) is 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone.
What is the SMILES notation for 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone?
The canonical SMILES for 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone is CC(=O)N1C2=CC=C([N+](=O)[O-])CC=C2S(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone?
The InChIKey is RJIMZTCYHHGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c1-9(19)16-12-5-2-10(17(20)21)4-7-14(12)25(24)15-8-11(18(22)23)3-6-13(15)16/h2-3,5-8H,4H2,1H3.
What are the key properties of 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone?
1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone has a molecular weight of 361.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-dinitro-5-oxo-7H-cyclohepta[b][1,4]benzothiazin-11-yl)ethanone is sourced from PubChem (CID 143608888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).