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

C11H11N5O — CID 56605538

IUPAC8-amino-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCn1cc2nc3[nH][nH]cc3c(N)c2c1=O
InChIInChI=1S/C11H11N5O/c1-2-3-16-5-7-8(11(16)17)9(12)6-4-13-15-10(6)14-7/h2,4-5H,1,3,12H2,(H2,13,14,15)
InChIKeySRJBEUBBWABQKT-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.97
Rot. Bonds2

About 8-amino-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-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 56605538) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 8-amino-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-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
PubChem CID56605538
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name8-amino-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCn1cc2nc3[nH][nH]cc3c(N)c2c1=O
InChIInChI=1S/C11H11N5O/c1-2-3-16-5-7-8(11(16)17)9(12)6-4-13-15-10(6)14-7/h2,4-5H,1,3,12H2,(H2,13,14,15)
InChIKeySRJBEUBBWABQKT-UHFFFAOYSA-N
XLogP0.97
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.97
H-Bond Donors ≤ 53
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 8-amino-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-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (CID 56605538) is 8-amino-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-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-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=CCn1cc2nc3[nH][nH]cc3c(N)c2c1=O.
What is the InChIKey of 8-amino-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 SRJBEUBBWABQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-2-3-16-5-7-8(11(16)17)9(12)6-4-13-15-10(6)14-7/h2,4-5H,1,3,12H2,(H2,13,14,15).
What are the key properties of 8-amino-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-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 229.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-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 56605538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).