2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine

C10H12N2O2S — CID 7084552

IUPAC2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine
SMILESCC1(C)CNc2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C10H12N2O2S/c1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5,11H,6H2,1-2H3
InChIKeyNOEANMCVKSTVRY-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.89
Rot. Bonds1

About 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine

2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine (PubChem CID 7084552) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine
PubChem CID7084552
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine
SMILESCC1(C)CNc2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C10H12N2O2S/c1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5,11H,6H2,1-2H3
InChIKeyNOEANMCVKSTVRY-UHFFFAOYSA-N
XLogP2.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-6-amine
CID 7084759
N-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)acetamide
CID 11822054
1,3,4-Trifluoro-2-nitrophenothiazine
CID 385372
N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide
CID 2795673
N-Ethyl-3-nitro-4-trifluoromethanesulfonylaniline
CID 4363996
1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
CID 10923470
6-Nitro-3,4-dihydro-2H-benzo[b][1,4]thiazine
CID 45791601
7-Fluoro-10-methyl-2-nitro-10H-phenothiazine
CID 12726105
N-(3-Nitro-4-phenylsulfanyl-phenyl)-acetamide
CID 68458075
N,N-Dimethyl-10H-phenothiazin-2-amine
CID 71328850
2,8-Dinitro-10H-phenothiazine
CID 71418899
4-Nitrophenothiazine
CID 85707571

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine?
The IUPAC name of 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine (CID 7084552) is 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine.
What is the SMILES notation for 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine?
The canonical SMILES for 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine is CC1(C)CNc2cc([N+](=O)[O-])ccc2S1.
What is the InChIKey of 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine?
The InChIKey is NOEANMCVKSTVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5,11H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine?
2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine has a molecular weight of 224.28 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzothiazine is sourced from PubChem (CID 7084552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).