(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C11H11ClN2O5S — CID 115930933

IUPAC(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11ClN2O5S/c12-10-8(2-1-3-9(10)14(16)17)11(15)13-4-6-20(18,19)7-5-13/h1-3H,4-7H2
InChIKeyVQMHJNHZGVNMOH-UHFFFAOYSA-N
MW318.74 g/mol
LogP1.12
Rot. Bonds2

About (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 115930933) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID115930933
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11ClN2O5S/c12-10-8(2-1-3-9(10)14(16)17)11(15)13-4-6-20(18,19)7-5-13/h1-3H,4-7H2
InChIKeyVQMHJNHZGVNMOH-UHFFFAOYSA-N
XLogP1.12
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 51.12
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-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 115931036
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
CID 115932189
2-chloro-3-nitrobenzoyl bromide
CID 139677086
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 115930933) is (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1Cl)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is VQMHJNHZGVNMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c12-10-8(2-1-3-9(10)14(16)17)11(15)13-4-6-20(18,19)7-5-13/h1-3H,4-7H2.
What are the key properties of (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 318.74 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 115930933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).