9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C18H20N4O3 — CID 20572617

IUPAC9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCCC1(C)OC2(C)CCC1c1nc(-c3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C18H20N4O3/c1-4-17(2)13-9-10-18(3,25-17)15-14(13)19-16(21-20-15)11-5-7-12(8-6-11)22(23)24/h5-8,13H,4,9-10H2,1-3H3
InChIKeyPPAZSRHTMIZSBR-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.74
Rot. Bonds3

About 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 20572617) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID20572617
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCCC1(C)OC2(C)CCC1c1nc(-c3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C18H20N4O3/c1-4-17(2)13-9-10-18(3,25-17)15-14(13)19-16(21-20-15)11-5-7-12(8-6-11)22(23)24/h5-8,13H,4,9-10H2,1-3H3
InChIKeyPPAZSRHTMIZSBR-UHFFFAOYSA-N
XLogP3.74
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.74
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 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 20572617) is 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is CCC1(C)OC2(C)CCC1c1nc(-c3ccc([N+](=O)[O-])cc3)nnc12.
What is the InChIKey of 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is PPAZSRHTMIZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-17(2)13-9-10-18(3,25-17)15-14(13)19-16(21-20-15)11-5-7-12(8-6-11)22(23)24/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 340.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1,9-dimethyl-5-(4-nitrophenyl)-10-oxa-3,4,6-triazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 20572617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).