7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile

C10H7ClN2O2S — CID 10220680

IUPAC7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1=C(C#N)S(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C10H7ClN2O2S/c1-6-10(5-12)16(14,15)9-4-7(11)2-3-8(9)13-6/h2-4,13H,1H3
InChIKeyGUENEBDQCGDYEV-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.29
Rot. Bonds

About 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile

7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 10220680) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID10220680
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile
SMILESCC1=C(C#N)S(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C10H7ClN2O2S/c1-6-10(5-12)16(14,15)9-4-7(11)2-3-8(9)13-6/h2-4,13H,1H3
InChIKeyGUENEBDQCGDYEV-UHFFFAOYSA-N
XLogP2.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile (CID 10220680) is 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile is CC1=C(C#N)S(=O)(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is GUENEBDQCGDYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c1-6-10(5-12)16(14,15)9-4-7(11)2-3-8(9)13-6/h2-4,13H,1H3.
What are the key properties of 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile?
7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 254.70 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 10220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).