4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C11H15N3O2 — CID 15203502

IUPAC4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCCn1c(=O)n2n(c1=O)C1C=CC2CC1
InChIInChI=1S/C11H15N3O2/c1-2-7-12-10(15)13-8-3-4-9(6-5-8)14(13)11(12)16/h3-4,8-9H,2,5-7H2,1H3
InChIKeyRPJBFTPRKWANDV-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.67
Rot. Bonds2

About 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 15203502) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID15203502
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCCn1c(=O)n2n(c1=O)C1C=CC2CC1
InChIInChI=1S/C11H15N3O2/c1-2-7-12-10(15)13-8-3-4-9(6-5-8)14(13)11(12)16/h3-4,8-9H,2,5-7H2,1H3
InChIKeyRPJBFTPRKWANDV-UHFFFAOYSA-N
XLogP0.67
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5s,8s)-2-methyl-5,8-dihydro-1H-5,8-etheno[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 135034992
5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione, 5,8-dihydro-
CID 391637
5-Ethyl-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 597152
4-Methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
4,8-Dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 90482532
4,10-Dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854092
8-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854093
10-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854094
8-Chloro-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854095
10-Chloro-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854096
4-Methyl-8-trimethylsilyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854097
4-Methyl-10-trimethylsilyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854098

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 15203502) is 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCCn1c(=O)n2n(c1=O)C1C=CC2CC1.
What is the InChIKey of 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is RPJBFTPRKWANDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-7-12-10(15)13-8-3-4-9(6-5-8)14(13)11(12)16/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 221.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 15203502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).