methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate

C15H13NO5S — CID 21288327

IUPACmethyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate
SMILESCOC(=O)C1=CC2=COC3=C(CCC=C3[N+](=O)[O-])SC2C=C1
InChIInChI=1S/C15H13NO5S/c1-20-15(17)9-5-6-12-10(7-9)8-21-14-11(16(18)19)3-2-4-13(14)22-12/h3,5-8,12H,2,4H2,1H3
InChIKeyCPPAWKQDTCJBKG-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.84
Rot. Bonds2

About methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate

methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate (PubChem CID 21288327) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate
PubChem CID21288327
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Namemethyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate
SMILESCOC(=O)C1=CC2=COC3=C(CCC=C3[N+](=O)[O-])SC2C=C1
InChIInChI=1S/C15H13NO5S/c1-20-15(17)9-5-6-12-10(7-9)8-21-14-11(16(18)19)3-2-4-13(14)22-12/h3,5-8,12H,2,4H2,1H3
InChIKeyCPPAWKQDTCJBKG-UHFFFAOYSA-N
XLogP2.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate?
The IUPAC name of methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate (CID 21288327) is methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate.
What is the SMILES notation for methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate?
The canonical SMILES for methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate is COC(=O)C1=CC2=COC3=C(CCC=C3[N+](=O)[O-])SC2C=C1.
What is the InChIKey of methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate?
The InChIKey is CPPAWKQDTCJBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-20-15(17)9-5-6-12-10(7-9)8-21-14-11(16(18)19)3-2-4-13(14)22-12/h3,5-8,12H,2,4H2,1H3.
What are the key properties of methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate?
methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-8-carboxylate is sourced from PubChem (CID 21288327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).