11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

C17H13N3O2 — CID 85257127

IUPAC11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESO=c1c(=NO)nc(-c2ccccc2)c2cccc3c2n1CC3
InChIInChI=1S/C17H13N3O2/c21-17-16(19-22)18-14(11-5-2-1-3-6-11)13-8-4-7-12-9-10-20(17)15(12)13/h1-8,22H,9-10H2
InChIKeyBVODAASSBVPSNE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.91
Rot. Bonds1

About 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (PubChem CID 85257127) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

Molecular Properties

Compound Name11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
PubChem CID85257127
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESO=c1c(=NO)nc(-c2ccccc2)c2cccc3c2n1CC3
InChIInChI=1S/C17H13N3O2/c21-17-16(19-22)18-14(11-5-2-1-3-6-11)13-8-4-7-12-9-10-20(17)15(12)13/h1-8,22H,9-10H2
InChIKeyBVODAASSBVPSNE-UHFFFAOYSA-N
XLogP1.91
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The IUPAC name of 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (CID 85257127) is 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.
What is the SMILES notation for 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The canonical SMILES for 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is O=c1c(=NO)nc(-c2ccccc2)c2cccc3c2n1CC3.
What is the InChIKey of 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The InChIKey is BVODAASSBVPSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-17-16(19-22)18-14(11-5-2-1-3-6-11)13-8-4-7-12-9-10-20(17)15(12)13/h1-8,22H,9-10H2.
What are the key properties of 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one has a molecular weight of 291.31 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is sourced from PubChem (CID 85257127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).