4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide

C11H11N3O4S — CID 164823081

IUPAC4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide
SMILES[C-]#[N+]c1cc([N+](=O)[O-])ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11N3O4S/c1-12-10-8-9(14(15)16)2-3-11(10)13-4-6-19(17,18)7-5-13/h2-3,8H,4-7H2
InChIKeyPQIGBJRVCOYTGT-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.38
Rot. Bonds2

About 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide

4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 164823081) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide
PubChem CID164823081
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide
SMILES[C-]#[N+]c1cc([N+](=O)[O-])ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11N3O4S/c1-12-10-8-9(14(15)16)2-3-11(10)13-4-6-19(17,18)7-5-13/h2-3,8H,4-7H2
InChIKeyPQIGBJRVCOYTGT-UHFFFAOYSA-N
XLogP1.38
TPSA84.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-isocyano-5-nitrophenyl)pyrrolidine
CID 176760678
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(2-isocyano-4-nitrophenyl)methanol
CID 23398293
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide (CID 164823081) is 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide is [C-]#[N+]c1cc([N+](=O)[O-])ccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is PQIGBJRVCOYTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-12-10-8-9(14(15)16)2-3-11(10)13-4-6-19(17,18)7-5-13/h2-3,8H,4-7H2.
What are the key properties of 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide?
4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 281.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 164823081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).