3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H15N3O4S — CID 22324033

IUPAC3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(C1CCCCC1)N2
InChIInChI=1S/C13H15N3O4S/c17-16(18)10-6-7-11-12(8-10)21(19,20)15-13(14-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)
InChIKeyMIMZXASTBXVWAV-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.69
Rot. Bonds2

About 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22324033) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22324033
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(C1CCCCC1)N2
InChIInChI=1S/C13H15N3O4S/c17-16(18)10-6-7-11-12(8-10)21(19,20)15-13(14-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15)
InChIKeyMIMZXASTBXVWAV-UHFFFAOYSA-N
XLogP2.69
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 97180591
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
(3-nitrophenyl)cycloheptane
CID 142001294
2-cyclopentyl-4-nitroaniline
CID 68656772
3-(3-nitrophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3624238
2-cyclopentyl-5-nitropyridine
CID 58049556
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
(3aS)-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 11075312
4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine
CID 135020297
(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one
CID 100816915
2-cyclopropyl-4-nitrophenol
CID 58858109

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22324033) is 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(C1CCCCC1)N2.
What is the InChIKey of 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MIMZXASTBXVWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-16(18)10-6-7-11-12(8-10)21(19,20)15-13(14-11)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,15).
What are the key properties of 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 309.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22324033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).