2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione

C13H16N2O2 — CID 23394425

IUPAC2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione
SMILESO=C1CCCCNC(=O)c2cccc(c2)NC1
InChIInChI=1S/C13H16N2O2/c16-12-6-1-2-7-14-13(17)10-4-3-5-11(8-10)15-9-12/h3-5,8,15H,1-2,6-7,9H2,(H,14,17)
InChIKeyOYIVIXVMMIMVGF-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.58
Rot. Bonds

About 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione

2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione (PubChem CID 23394425) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione.

Molecular Properties

Compound Name2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione
PubChem CID23394425
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione
SMILESO=C1CCCCNC(=O)c2cccc(c2)NC1
InChIInChI=1S/C13H16N2O2/c16-12-6-1-2-7-14-13(17)10-4-3-5-11(8-10)15-9-12/h3-5,8,15H,1-2,6-7,9H2,(H,14,17)
InChIKeyOYIVIXVMMIMVGF-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175769649
2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione
CID 101009266
6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
CID 101208249
4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one
CID 141182213
3-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 140753552
2,10,16,24-tetrazapentacyclo[24.2.2.211,14.14,8.118,22]tetratriaconta-1(29),4(34),5,7,11,13,18,20,22(31),26(30),27,32-dodecaene-3,9,17,23-tetrone
CID 100920807
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CID 174301063
cyclopentanone;piperidin-2-one
CID 67858495
1,1'-biphenyl;cyclooctanone
CID 90108767
2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
CID 101443367
16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
CID 137121352
3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione
CID 160838422

Frequently Asked Questions

What is the IUPAC name of 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione?
The IUPAC name of 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione (CID 23394425) is 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione.
What is the SMILES notation for 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione?
The canonical SMILES for 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione is O=C1CCCCNC(=O)c2cccc(c2)NC1.
What is the InChIKey of 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione?
The InChIKey is OYIVIXVMMIMVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-12-6-1-2-7-14-13(17)10-4-3-5-11(8-10)15-9-12/h3-5,8,15H,1-2,6-7,9H2,(H,14,17).
What are the key properties of 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione?
2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione has a molecular weight of 232.28 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione is sourced from PubChem (CID 23394425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).