4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine

C13H11NO3S — CID 21288333

IUPAC4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
SMILESO=[N+]([O-])C1=CCCC2=C1OC=C1C=CC=CC1S2
InChIInChI=1S/C13H11NO3S/c15-14(16)10-5-3-7-12-13(10)17-8-9-4-1-2-6-11(9)18-12/h1-2,4-6,8,11H,3,7H2
InChIKeyGKIHLNBELBDRBS-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.29
Rot. Bonds1

About 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine

4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine (PubChem CID 21288333) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine.

Molecular Properties

Compound Name4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
PubChem CID21288333
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine
SMILESO=[N+]([O-])C1=CCCC2=C1OC=C1C=CC=CC1S2
InChIInChI=1S/C13H11NO3S/c15-14(16)10-5-3-7-12-13(10)17-8-9-4-1-2-6-11(9)18-12/h1-2,4-6,8,11H,3,7H2
InChIKeyGKIHLNBELBDRBS-UHFFFAOYSA-N
XLogP3.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine?
The IUPAC name of 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine (CID 21288333) is 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine.
What is the SMILES notation for 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine?
The canonical SMILES for 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine is O=[N+]([O-])C1=CCCC2=C1OC=C1C=CC=CC1S2.
What is the InChIKey of 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine?
The InChIKey is GKIHLNBELBDRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-14(16)10-5-3-7-12-13(10)17-8-9-4-1-2-6-11(9)18-12/h1-2,4-6,8,11H,3,7H2.
What are the key properties of 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine?
4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine has a molecular weight of 261.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine is sourced from PubChem (CID 21288333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).