5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile

C12H12N4O — CID 130317382

IUPAC5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
SMILESCN1C(=O)C(N)C2CC2c2cc(C#N)cnc21
InChIInChI=1S/C12H12N4O/c1-16-11-9(2-6(4-13)5-15-11)7-3-8(7)10(14)12(16)17/h2,5,7-8,10H,3,14H2,1H3
InChIKeyAYMXYSSPWBVPBH-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.36
Rot. Bonds

About 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile

5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile (PubChem CID 130317382) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile.

Molecular Properties

Compound Name5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
PubChem CID130317382
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
SMILESCN1C(=O)C(N)C2CC2c2cc(C#N)cnc21
InChIInChI=1S/C12H12N4O/c1-16-11-9(2-6(4-13)5-15-11)7-3-8(7)10(14)12(16)17/h2,5,7-8,10H,3,14H2,1H3
InChIKeyAYMXYSSPWBVPBH-UHFFFAOYSA-N
XLogP0.36
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
The IUPAC name of 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile (CID 130317382) is 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile.
What is the SMILES notation for 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
The canonical SMILES for 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile is CN1C(=O)C(N)C2CC2c2cc(C#N)cnc21.
What is the InChIKey of 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
The InChIKey is AYMXYSSPWBVPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-11-9(2-6(4-13)5-15-11)7-3-8(7)10(14)12(16)17/h2,5,7-8,10H,3,14H2,1H3.
What are the key properties of 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile is sourced from PubChem (CID 130317382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).