1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate

C17H20N4O5 — CID 23337026

IUPAC1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate
SMILESCC12CCC(c3c1nnc(-c1cccc([N+](=O)[O-])c1)[n+]3[O-])C(C)(C)O2.O
InChIInChI=1S/C17H18N4O4.H2O/c1-16(2)12-7-8-17(3,25-16)14-13(12)20(22)15(19-18-14)10-5-4-6-11(9-10)21(23)24;/h4-6,9,12H,7-8H2,1-3H3;1H2
InChIKeyYEGYBYPKILSAES-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.76
Rot. Bonds2

About 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate

1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate (PubChem CID 23337026) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate.

Molecular Properties

Compound Name1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate
PubChem CID23337026
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate
SMILESCC12CCC(c3c1nnc(-c1cccc([N+](=O)[O-])c1)[n+]3[O-])C(C)(C)O2.O
InChIInChI=1S/C17H18N4O4.H2O/c1-16(2)12-7-8-17(3,25-16)14-13(12)20(22)15(19-18-14)10-5-4-6-11(9-10)21(23)24;/h4-6,9,12H,7-8H2,1-3H3;1H2
InChIKeyYEGYBYPKILSAES-UHFFFAOYSA-N
XLogP1.76
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate?
The IUPAC name of 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate (CID 23337026) is 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate.
What is the SMILES notation for 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate?
The canonical SMILES for 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate is CC12CCC(c3c1nnc(-c1cccc([N+](=O)[O-])c1)[n+]3[O-])C(C)(C)O2.O.
What is the InChIKey of 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate?
The InChIKey is YEGYBYPKILSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4.H2O/c1-16(2)12-7-8-17(3,25-16)14-13(12)20(22)15(19-18-14)10-5-4-6-11(9-10)21(23)24;/h4-6,9,12H,7-8H2,1-3H3;1H2.
What are the key properties of 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate?
1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate has a molecular weight of 360.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,9-trimethyl-5-(3-nitrophenyl)-6-oxido-10-oxa-3,4-diaza-6-azoniatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene;hydrate is sourced from PubChem (CID 23337026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).