(1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one

C12H12N2O — CID 178136034

IUPAC(1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one
SMILESO=C1C/N=C\C=C2\CN=C3CCCC1=C32
InChIInChI=1S/C12H12N2O/c15-11-7-13-5-4-8-6-14-10-3-1-2-9(11)12(8)10/h4-5H,1-3,6-7H2/b8-4-,13-5-
InChIKeyQIQTUPSBMKXCAI-LBPUWMKYSA-N
MW200.24 g/mol
LogP1.50
Rot. Bonds

About (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one

(1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one (PubChem CID 178136034) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one.

Molecular Properties

Compound Name(1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one
PubChem CID178136034
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name(1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one
SMILESO=C1C/N=C\C=C2\CN=C3CCCC1=C32
InChIInChI=1S/C12H12N2O/c15-11-7-13-5-4-8-6-14-10-3-1-2-9(11)12(8)10/h4-5H,1-3,6-7H2/b8-4-,13-5-
InChIKeyQIQTUPSBMKXCAI-LBPUWMKYSA-N
XLogP1.50
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one?
The IUPAC name of (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one (CID 178136034) is (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one.
What is the SMILES notation for (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one?
The canonical SMILES for (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one is O=C1C/N=C\C=C2\CN=C3CCCC1=C32.
What is the InChIKey of (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one?
The InChIKey is QIQTUPSBMKXCAI-LBPUWMKYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-11-7-13-5-4-8-6-14-10-3-1-2-9(11)12(8)10/h4-5H,1-3,6-7H2/b8-4-,13-5-.
What are the key properties of (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one?
(1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one has a molecular weight of 200.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1(13),3,8(14),11-tetraen-9-one is sourced from PubChem (CID 178136034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).