4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one

C13H16N2O2 — CID 145472306

IUPAC4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one
SMILESC=C(OCC)c1nc2c(c(=O)[nH]1)C1CCC2C1
InChIInChI=1S/C13H16N2O2/c1-3-17-7(2)12-14-11-9-5-4-8(6-9)10(11)13(16)15-12/h8-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyMDDSZBQCMPLOIG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.14
Rot. Bonds3

About 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one

4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one (PubChem CID 145472306) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one
PubChem CID145472306
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one
SMILESC=C(OCC)c1nc2c(c(=O)[nH]1)C1CCC2C1
InChIInChI=1S/C13H16N2O2/c1-3-17-7(2)12-14-11-9-5-4-8(6-9)10(11)13(16)15-12/h8-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyMDDSZBQCMPLOIG-UHFFFAOYSA-N
XLogP2.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-oxo-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-diene-4-carboxylate
CID 136201182
2-(1-Ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136470658
2-(1-ethoxyethenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 143679497
Ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 143679727
4-(1-Ethoxyethenyl)-3,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3-dien-6-one
CID 145472352
2-(1-Ethoxycyclopentyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136963683
2-(1-ethoxycyclopentyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963702

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one?
The IUPAC name of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one (CID 145472306) is 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one.
What is the SMILES notation for 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one?
The canonical SMILES for 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one is C=C(OCC)c1nc2c(c(=O)[nH]1)C1CCC2C1.
What is the InChIKey of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one?
The InChIKey is MDDSZBQCMPLOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-17-7(2)12-14-11-9-5-4-8(6-9)10(11)13(16)15-12/h8-9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one?
4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one has a molecular weight of 232.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one is sourced from PubChem (CID 145472306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).