3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C13H13N3O2 — CID 11172568

IUPAC3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESC/C(=N\O)c1cn2c3c(cccc13)C(=O)NCC2
InChIInChI=1S/C13H13N3O2/c1-8(15-18)11-7-16-6-5-14-13(17)10-4-2-3-9(11)12(10)16/h2-4,7,18H,5-6H2,1H3,(H,14,17)/b15-8+
InChIKeyFEIUEVKJLLLYAL-OVCLIPMQSA-N
MW243.27 g/mol
LogP1.58
Rot. Bonds1

About 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 11172568) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID11172568
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESC/C(=N\O)c1cn2c3c(cccc13)C(=O)NCC2
InChIInChI=1S/C13H13N3O2/c1-8(15-18)11-7-16-6-5-14-13(17)10-4-2-3-9(11)12(10)16/h2-4,7,18H,5-6H2,1H3,(H,14,17)/b15-8+
InChIKeyFEIUEVKJLLLYAL-OVCLIPMQSA-N
XLogP1.58
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 11172568) is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is C/C(=N\O)c1cn2c3c(cccc13)C(=O)NCC2.
What is the InChIKey of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is FEIUEVKJLLLYAL-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8(15-18)11-7-16-6-5-14-13(17)10-4-2-3-9(11)12(10)16/h2-4,7,18H,5-6H2,1H3,(H,14,17)/b15-8+.
What are the key properties of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 243.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 11172568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).