4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione

C8H7N4O3+ — CID 174377027

IUPAC4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione
SMILESC=CCN1C(=O)N2OC3=[NH+]C(C2=O)C1=N3
InChIInChI=1S/C8H6N4O3/c1-2-3-11-5-4-6(13)12(8(11)14)15-7(9-4)10-5/h2,4H,1,3H2/p+1
InChIKeyGXFAIAHYZMWYIA-UHFFFAOYSA-O
MW207.17 g/mol
LogP-2.40
Rot. Bonds2

About 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione

4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione (PubChem CID 174377027) has the molecular formula C8H7N4O3+ and a molecular weight of 207.17 g/mol. Its IUPAC name is 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione.

Molecular Properties

Compound Name4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione
PubChem CID174377027
Molecular FormulaC8H7N4O3+
Molecular Weight207.17 g/mol
Exact Mass207.05
IUPAC Name4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione
SMILESC=CCN1C(=O)N2OC3=[NH+]C(C2=O)C1=N3
InChIInChI=1S/C8H6N4O3/c1-2-3-11-5-4-6(13)12(8(11)14)15-7(9-4)10-5/h2,4H,1,3H2/p+1
InChIKeyGXFAIAHYZMWYIA-UHFFFAOYSA-O
XLogP-2.40
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 5-2.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione?
The IUPAC name of 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione (CID 174377027) is 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione.
What is the SMILES notation for 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione?
The canonical SMILES for 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione is C=CCN1C(=O)N2OC3=[NH+]C(C2=O)C1=N3.
What is the InChIKey of 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione?
The InChIKey is GXFAIAHYZMWYIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6N4O3/c1-2-3-11-5-4-6(13)12(8(11)14)15-7(9-4)10-5/h2,4H,1,3H2/p+1.
What are the key properties of 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione?
4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione has a molecular weight of 207.17 g/mol, XLogP of -2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione is sourced from PubChem (CID 174377027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).