2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one

C15H16N2O3S — CID 10470304

IUPAC2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
SMILESCC1(C)CN(C2=CCCC2=O)c2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C15H16N2O3S/c1-15(2)9-16(11-4-3-5-13(11)18)12-8-10(17(19)20)6-7-14(12)21-15/h4,6-8H,3,5,9H2,1-2H3
InChIKeyZZFXCWOWAJMMDR-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.53
Rot. Bonds2

About 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one

2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one (PubChem CID 10470304) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
PubChem CID10470304
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
SMILESCC1(C)CN(C2=CCCC2=O)c2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C15H16N2O3S/c1-15(2)9-16(11-4-3-5-13(11)18)12-8-10(17(19)20)6-7-14(12)21-15/h4,6-8H,3,5,9H2,1-2H3
InChIKeyZZFXCWOWAJMMDR-UHFFFAOYSA-N
XLogP3.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
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

2-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 71682176
N-[2,2-dimethyl-4-(5-oxocyclopenten-1-yl)-3H-1,4-benzothiazin-6-yl]acetamide
CID 71682323
2-(6-amino-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 73353402
1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one
CID 10913833
1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
CID 10923470
4-methyl-6-nitro-2H-1,4-benzothiazin-3(4H)-one
CID 57837885
4-butyl-6-nitro-2H-1,4-benzothiazin-3-one
CID 10038549
N,N,2-trimethyl-3-(2-nitrophenothiazin-10-yl)propan-1-amine
CID 16206215
6-Nitro-4-octyl-2H-1,4-benzothiazin-3(4H)-one
CID 11110075
4-Methyl-6-nitro-2,3-dihydro-1,4-benzothiazine
CID 12869179
2-[6-(hydroperoxyamino)-2,2-dimethyl-3H-1,4-benzothiazin-4-yl]cyclopent-2-en-1-one
CID 57541181
2-(6-isocyano-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one
CID 57541191

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one?
The IUPAC name of 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one (CID 10470304) is 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one is CC1(C)CN(C2=CCCC2=O)c2cc([N+](=O)[O-])ccc2S1.
What is the InChIKey of 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one?
The InChIKey is ZZFXCWOWAJMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-15(2)9-16(11-4-3-5-13(11)18)12-8-10(17(19)20)6-7-14(12)21-15/h4,6-8H,3,5,9H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one?
2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one has a molecular weight of 304.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 10470304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).