8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one

C13H13N5O — CID 56606344

IUPAC8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCn1cc2nc3c(c[nH]n3C=C)c(N)c2c1=O
InChIInChI=1S/C13H13N5O/c1-3-5-17-7-9-10(13(17)19)11(14)8-6-15-18(4-2)12(8)16-9/h3-4,6-7,15H,1-2,5,14H2
InChIKeyJYXMETUSIBAIHO-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.55
Rot. Bonds3

About 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one

8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (PubChem CID 56606344) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one.

Molecular Properties

Compound Name8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
PubChem CID56606344
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCn1cc2nc3c(c[nH]n3C=C)c(N)c2c1=O
InChIInChI=1S/C13H13N5O/c1-3-5-17-7-9-10(13(17)19)11(14)8-6-15-18(4-2)12(8)16-9/h3-4,6-7,15H,1-2,5,14H2
InChIKeyJYXMETUSIBAIHO-UHFFFAOYSA-N
XLogP1.55
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The IUPAC name of 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (CID 56606344) is 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one.
What is the SMILES notation for 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The canonical SMILES for 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is C=CCn1cc2nc3c(c[nH]n3C=C)c(N)c2c1=O.
What is the InChIKey of 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The InChIKey is JYXMETUSIBAIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-3-5-17-7-9-10(13(17)19)11(14)8-6-15-18(4-2)12(8)16-9/h3-4,6-7,15H,1-2,5,14H2.
What are the key properties of 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one has a molecular weight of 255.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-ethenyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is sourced from PubChem (CID 56606344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).