3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide

C17H10N2O5S — CID 71296428

IUPAC3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Oc1cccc2ccccc12
InChIInChI=1S/C17H10N2O5S/c20-19(21)12-8-9-14-16(10-12)25(22,23)18-17(14)24-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H
InChIKeyYNBMNIXCIQZMRT-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.28
Rot. Bonds2

About 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide

3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide (PubChem CID 71296428) has the molecular formula C17H10N2O5S and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
PubChem CID71296428
Molecular FormulaC17H10N2O5S
Molecular Weight354.34 g/mol
Exact Mass354.03
IUPAC Name3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Oc1cccc2ccccc12
InChIInChI=1S/C17H10N2O5S/c20-19(21)12-8-9-14-16(10-12)25(22,23)18-17(14)24-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H
InChIKeyYNBMNIXCIQZMRT-UHFFFAOYSA-N
XLogP3.28
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.28
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

3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
2-naphthalen-1-yloxy-5-nitroaniline
CID 62508135
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
1-(2-bromo-6-methyl-4-nitrophenoxy)naphthalene
CID 171129675
6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
CID 71296474
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
CID 43364002

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide (CID 71296428) is 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Oc1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide?
The InChIKey is YNBMNIXCIQZMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O5S/c20-19(21)12-8-9-14-16(10-12)25(22,23)18-17(14)24-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H.
What are the key properties of 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide?
3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide has a molecular weight of 354.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 71296428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).