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

C13H15N5O — CID 56609774

IUPAC8-amino-4-ethenyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=Cn1[nH]cc2c(N)c3c(=O)n(CCC)cc3nc21
InChIInChI=1S/C13H15N5O/c1-3-5-17-7-9-10(13(17)19)11(14)8-6-15-18(4-2)12(8)16-9/h4,6-7,15H,2-3,5,14H2,1H3
InChIKeyKKPQWDGAYRPYAN-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.77
Rot. Bonds3

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

8-amino-4-ethenyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (PubChem CID 56609774) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 8-amino-4-ethenyl-11-propyl-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-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
PubChem CID56609774
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name8-amino-4-ethenyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=Cn1[nH]cc2c(N)c3c(=O)n(CCC)cc3nc21
InChIInChI=1S/C13H15N5O/c1-3-5-17-7-9-10(13(17)19)11(14)8-6-15-18(4-2)12(8)16-9/h4,6-7,15H,2-3,5,14H2,1H3
InChIKeyKKPQWDGAYRPYAN-UHFFFAOYSA-N
XLogP1.77
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-ethenyl-11-propyl-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-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (CID 56609774) is 8-amino-4-ethenyl-11-propyl-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-propyl-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-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is C=Cn1[nH]cc2c(N)c3c(=O)n(CCC)cc3nc21.
What is the InChIKey of 8-amino-4-ethenyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The InChIKey is KKPQWDGAYRPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-3-5-17-7-9-10(13(17)19)11(14)8-6-15-18(4-2)12(8)16-9/h4,6-7,15H,2-3,5,14H2,1H3.
What are the key properties of 8-amino-4-ethenyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
8-amino-4-ethenyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one has a molecular weight of 257.30 g/mol, XLogP of 1.77, 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-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is sourced from PubChem (CID 56609774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).