6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene

C20H19N3O5 — CID 21350774

IUPAC6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene
SMILESCC1(C)OCC2Cc3cc4c(cc3C(c3ccc([N+](=O)[O-])cc3)=NN21)OCO4
InChIInChI=1S/C20H19N3O5/c1-20(2)22-15(10-28-20)7-13-8-17-18(27-11-26-17)9-16(13)19(21-22)12-3-5-14(6-4-12)23(24)25/h3-6,8-9,15H,7,10-11H2,1-2H3
InChIKeyWNIGYKXRIVSQJF-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.07
Rot. Bonds2

About 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene

6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene (PubChem CID 21350774) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene
PubChem CID21350774
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene
SMILESCC1(C)OCC2Cc3cc4c(cc3C(c3ccc([N+](=O)[O-])cc3)=NN21)OCO4
InChIInChI=1S/C20H19N3O5/c1-20(2)22-15(10-28-20)7-13-8-17-18(27-11-26-17)9-16(13)19(21-22)12-3-5-14(6-4-12)23(24)25/h3-6,8-9,15H,7,10-11H2,1-2H3
InChIKeyWNIGYKXRIVSQJF-UHFFFAOYSA-N
XLogP3.07
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.07
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'}

Analyze 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene?
The IUPAC name of 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene (CID 21350774) is 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene.
What is the SMILES notation for 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene?
The canonical SMILES for 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene is CC1(C)OCC2Cc3cc4c(cc3C(c3ccc([N+](=O)[O-])cc3)=NN21)OCO4.
What is the InChIKey of 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene?
The InChIKey is WNIGYKXRIVSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(2)22-15(10-28-20)7-13-8-17-18(27-11-26-17)9-16(13)19(21-22)12-3-5-14(6-4-12)23(24)25/h3-6,8-9,15H,7,10-11H2,1-2H3.
What are the key properties of 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene?
6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene has a molecular weight of 381.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-nitrophenyl)-5,13,15-trioxa-7,8-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraene is sourced from PubChem (CID 21350774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).