1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate

C12H10N2O6S — CID 175571187

IUPAC1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OCC2=NC=CC=CO2)c1
InChIInChI=1S/C12H10N2O6S/c15-14(16)10-4-3-5-11(8-10)21(17,18)20-9-12-13-6-1-2-7-19-12/h1-8H,9H2
InChIKeySXLXNXJWAJBAAC-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.76
Rot. Bonds5

About 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate

1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate (PubChem CID 175571187) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate
PubChem CID175571187
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OCC2=NC=CC=CO2)c1
InChIInChI=1S/C12H10N2O6S/c15-14(16)10-4-3-5-11(8-10)21(17,18)20-9-12-13-6-1-2-7-19-12/h1-8H,9H2
InChIKeySXLXNXJWAJBAAC-UHFFFAOYSA-N
XLogP1.76
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
phenacyl 3-nitrobenzenesulfonate
CID 71336544
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
CID 10734370
[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate
CID 141428672
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
CID 87377213
silver 3-nitrobenzenesulfonate
CID 139842266

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate?
The IUPAC name of 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate (CID 175571187) is 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate.
What is the SMILES notation for 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate?
The canonical SMILES for 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)OCC2=NC=CC=CO2)c1.
What is the InChIKey of 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate?
The InChIKey is SXLXNXJWAJBAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c15-14(16)10-4-3-5-11(8-10)21(17,18)20-9-12-13-6-1-2-7-19-12/h1-8H,9H2.
What are the key properties of 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate?
1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate has a molecular weight of 310.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 175571187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).