1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone

C11H12N2O — CID 58906862

IUPAC1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
SMILESC=CC1C2Cc3c(C(C)=O)n[nH]c3C12
InChIInChI=1S/C11H12N2O/c1-3-6-7-4-8-10(5(2)14)12-13-11(8)9(6)7/h3,6-7,9H,1,4H2,2H3,(H,12,13)
InChIKeyDNZIAFLHJLZPKD-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.68
Rot. Bonds2

About 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone

1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone (PubChem CID 58906862) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
PubChem CID58906862
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
SMILESC=CC1C2Cc3c(C(C)=O)n[nH]c3C12
InChIInChI=1S/C11H12N2O/c1-3-6-7-4-8-10(5(2)14)12-13-11(8)9(6)7/h3,6-7,9H,1,4H2,2H3,(H,12,13)
InChIKeyDNZIAFLHJLZPKD-UHFFFAOYSA-N
XLogP1.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone?
The IUPAC name of 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone (CID 58906862) is 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone.
What is the SMILES notation for 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone?
The canonical SMILES for 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone is C=CC1C2Cc3c(C(C)=O)n[nH]c3C12.
What is the InChIKey of 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone?
The InChIKey is DNZIAFLHJLZPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-6-7-4-8-10(5(2)14)12-13-11(8)9(6)7/h3,6-7,9H,1,4H2,2H3,(H,12,13).
What are the key properties of 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone?
1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone has a molecular weight of 188.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone is sourced from PubChem (CID 58906862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).