1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one

C9H6N2O — CID 142933416

IUPAC1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one
SMILESO=c1ccnc2n1C=CC=C=C2
InChIInChI=1S/C9H6N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h1,3-7H
InChIKeyICEMCDRGULTXBG-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.90
Rot. Bonds

About 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one

1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one (PubChem CID 142933416) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one.

Molecular Properties

Compound Name1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one
PubChem CID142933416
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one
SMILESO=c1ccnc2n1C=CC=C=C2
InChIInChI=1S/C9H6N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h1,3-7H
InChIKeyICEMCDRGULTXBG-UHFFFAOYSA-N
XLogP0.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 94959
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CID 354785
2,3-Dimethyl-4(3H)-pyrimidinone
CID 544933
8-Bromo-4H-pyrido(1,2-a)pyrimidin-4-one
CID 83892083
3-iodo-4H-pyrido[1,2-a]pyrimidin-4-one
CID 177799096
5H-pyrido[1,2-a][1,3]diazepin-2-one
CID 139231818
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-amino-
CID 12295397
4h-Pyrimido[1,6-a]pyrimidin-4-one
CID 18919015
6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 53640157
Pyrrolo[1,2-a]pyrimidin-6-one
CID 129873569
7-Fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 68508522
9-Fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 138112753

Frequently Asked Questions

What is the IUPAC name of 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one?
The IUPAC name of 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one (CID 142933416) is 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one.
What is the SMILES notation for 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one?
The canonical SMILES for 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one is O=c1ccnc2n1C=CC=C=C2.
What is the InChIKey of 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one?
The InChIKey is ICEMCDRGULTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h1,3-7H.
What are the key properties of 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one?
1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one has a molecular weight of 158.16 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one is sourced from PubChem (CID 142933416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).