2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone

C12H13ClN2O3S — CID 11109392

IUPAC2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C12H13ClN2O3S/c1-12(2)7-14(11(16)6-13)9-5-8(15(17)18)3-4-10(9)19-12/h3-5H,6-7H2,1-2H3
InChIKeyKNHXWPPLNMTTSS-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.05
Rot. Bonds2

About 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone

2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone (PubChem CID 11109392) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
PubChem CID11109392
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C12H13ClN2O3S/c1-12(2)7-14(11(16)6-13)9-5-8(15(17)18)3-4-10(9)19-12/h3-5H,6-7H2,1-2H3
InChIKeyKNHXWPPLNMTTSS-UHFFFAOYSA-N
XLogP3.05
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone (CID 11109392) is 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone is CC1(C)CN(C(=O)CCl)c2cc([N+](=O)[O-])ccc2S1.
What is the InChIKey of 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is KNHXWPPLNMTTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-12(2)7-14(11(16)6-13)9-5-8(15(17)18)3-4-10(9)19-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone?
2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 300.77 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 11109392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).