3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C13H14N4O — CID 102435354

IUPAC3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1(CN=[N+]=[N-])C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C13H14N4O/c1-13(8-15-16-14)10-6-2-4-9-5-3-7-17(11(9)10)12(13)18/h2,4,6H,3,5,7-8H2,1H3
InChIKeyJTICVHCXRAYCDM-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.55
Rot. Bonds2

About 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 102435354) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID102435354
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1(CN=[N+]=[N-])C(=O)N2CCCc3cccc1c32
InChIInChI=1S/C13H14N4O/c1-13(8-15-16-14)10-6-2-4-9-5-3-7-17(11(9)10)12(13)18/h2,4,6H,3,5,7-8H2,1H3
InChIKeyJTICVHCXRAYCDM-UHFFFAOYSA-N
XLogP2.55
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 102435354) is 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CC1(CN=[N+]=[N-])C(=O)N2CCCc3cccc1c32.
What is the InChIKey of 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is JTICVHCXRAYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-13(8-15-16-14)10-6-2-4-9-5-3-7-17(11(9)10)12(13)18/h2,4,6H,3,5,7-8H2,1H3.
What are the key properties of 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 242.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 102435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).