9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione

C11H15N5O2 — CID 135778495

IUPAC9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c3n(nc21)CCN3
InChIInChI=1S/C11H15N5O2/c1-2-3-5-15-9-7(10(17)13-11(15)18)8-12-4-6-16(8)14-9/h12H,2-6H2,1H3,(H,13,17,18)
InChIKeyHEXJRRRBWKQRAH-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.11
Rot. Bonds3

About 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione

9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione (PubChem CID 135778495) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione.

Molecular Properties

Compound Name9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
PubChem CID135778495
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c3n(nc21)CCN3
InChIInChI=1S/C11H15N5O2/c1-2-3-5-15-9-7(10(17)13-11(15)18)8-12-4-6-16(8)14-9/h12H,2-6H2,1H3,(H,13,17,18)
InChIKeyHEXJRRRBWKQRAH-UHFFFAOYSA-N
XLogP0.11
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione with MolForge

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Related Compounds

11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
CID 135778497
3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
CID 82465638
3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465375
1-butyl-5-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17148094
5-bromo-1-butyl-6-methylpyrimidine-2,4-dione
CID 13014883
8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
CID 82464143
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride
CID 54594602
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3709684
1-butyl-5-(C-ethyl-N-piperidin-1-ylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3749603
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218

Frequently Asked Questions

What is the IUPAC name of 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
The IUPAC name of 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione (CID 135778495) is 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione.
What is the SMILES notation for 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
The canonical SMILES for 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione is CCCCn1c(=O)[nH]c(=O)c2c3n(nc21)CCN3.
What is the InChIKey of 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
The InChIKey is HEXJRRRBWKQRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-2-3-5-15-9-7(10(17)13-11(15)18)8-12-4-6-16(8)14-9/h12H,2-6H2,1H3,(H,13,17,18).
What are the key properties of 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione has a molecular weight of 249.27 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione is sourced from PubChem (CID 135778495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).