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

C13H13N3O — CID 767325

IUPAC(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile
SMILESC[C@]12C[C@H](C(C#N)=C(N)N1)c1ccccc1O2
InChIInChI=1S/C13H13N3O/c1-13-6-9(10(7-14)12(15)16-13)8-4-2-3-5-11(8)17-13/h2-5,9,16H,6,15H2,1H3/t9-,13-/m0/s1
InChIKeyMFJLVQPMXNDGLJ-ZANVPECISA-N
MW227.27 g/mol
LogP1.57
Rot. Bonds

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

(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile (PubChem CID 767325) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile.

Molecular Properties

Compound Name(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile
PubChem CID767325
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile
SMILESC[C@]12C[C@H](C(C#N)=C(N)N1)c1ccccc1O2
InChIInChI=1S/C13H13N3O/c1-13-6-9(10(7-14)12(15)16-13)8-4-2-3-5-11(8)17-13/h2-5,9,16H,6,15H2,1H3/t9-,13-/m0/s1
InChIKeyMFJLVQPMXNDGLJ-ZANVPECISA-N
XLogP1.57
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 98217711
(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475
cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 75539296
9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 75481143
(4aR,10bS)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944682
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944683
(4-methylphenyl)methyl (1R,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 98313993
(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
cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 25252444
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)pyridine
CID 19895611

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile?
The IUPAC name of (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile (CID 767325) is (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile.
What is the SMILES notation for (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile?
The canonical SMILES for (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile is C[C@]12C[C@H](C(C#N)=C(N)N1)c1ccccc1O2.
What is the InChIKey of (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile?
The InChIKey is MFJLVQPMXNDGLJ-ZANVPECISA-N. The full InChI is InChI=1S/C13H13N3O/c1-13-6-9(10(7-14)12(15)16-13)8-4-2-3-5-11(8)17-13/h2-5,9,16H,6,15H2,1H3/t9-,13-/m0/s1.
What are the key properties of (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile?
(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile is sourced from PubChem (CID 767325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).