(1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile

C12H12N4O — CID 14147572

IUPAC(1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile
SMILESC[C@@]12C[C@@H](N=C(N)N1C#N)c1ccccc1O2
InChIInChI=1S/C12H12N4O/c1-12-6-9(15-11(14)16(12)7-13)8-4-2-3-5-10(8)17-12/h2-5,9H,6H2,1H3,(H2,14,15)/t9-,12-/m1/s1
InChIKeyCLSSBFDCWDFWNX-BXKDBHETSA-N
MW228.25 g/mol
LogP1.34
Rot. Bonds

About (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile

(1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile (PubChem CID 14147572) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile
PubChem CID14147572
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name(1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile
SMILESC[C@@]12C[C@@H](N=C(N)N1C#N)c1ccccc1O2
InChIInChI=1S/C12H12N4O/c1-12-6-9(15-11(14)16(12)7-13)8-4-2-3-5-10(8)17-12/h2-5,9H,6H2,1H3,(H2,14,15)/t9-,12-/m1/s1
InChIKeyCLSSBFDCWDFWNX-BXKDBHETSA-N
XLogP1.34
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile?
The IUPAC name of (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile (CID 14147572) is (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile.
What is the SMILES notation for (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile?
The canonical SMILES for (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile is C[C@@]12C[C@@H](N=C(N)N1C#N)c1ccccc1O2.
What is the InChIKey of (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile?
The InChIKey is CLSSBFDCWDFWNX-BXKDBHETSA-N. The full InChI is InChI=1S/C12H12N4O/c1-12-6-9(15-11(14)16(12)7-13)8-4-2-3-5-10(8)17-12/h2-5,9H,6H2,1H3,(H2,14,15)/t9-,12-/m1/s1.
What are the key properties of (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile?
(1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-amino-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-10-carbonitrile is sourced from PubChem (CID 14147572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).