(2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile

C12H10N6O — CID 130317399

IUPAC(2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
SMILESCN1C(=O)[C@@H](N=[N+]=[N-])[C@H]2C[C@H]2c2cc(C#N)cnc21
InChIInChI=1S/C12H10N6O/c1-18-11-9(2-6(4-13)5-15-11)7-3-8(7)10(12(18)19)16-17-14/h2,5,7-8,10H,3H2,1H3/t7-,8+,10+/m1/s1
InChIKeyIYGPWSHUEFYZTO-WEDXCCLWSA-N
MW254.25 g/mol
LogP1.71
Rot. Bonds1

About (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile

(2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile (PubChem CID 130317399) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile.

Molecular Properties

Compound Name(2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
PubChem CID130317399
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name(2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
SMILESCN1C(=O)[C@@H](N=[N+]=[N-])[C@H]2C[C@H]2c2cc(C#N)cnc21
InChIInChI=1S/C12H10N6O/c1-18-11-9(2-6(4-13)5-15-11)7-3-8(7)10(12(18)19)16-17-14/h2,5,7-8,10H,3H2,1H3/t7-,8+,10+/m1/s1
InChIKeyIYGPWSHUEFYZTO-WEDXCCLWSA-N
XLogP1.71
TPSA105.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
The IUPAC name of (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile (CID 130317399) is (2R,4S,5S)-5-azido-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 (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
The canonical SMILES for (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile is CN1C(=O)[C@@H](N=[N+]=[N-])[C@H]2C[C@H]2c2cc(C#N)cnc21.
What is the InChIKey of (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
The InChIKey is IYGPWSHUEFYZTO-WEDXCCLWSA-N. The full InChI is InChI=1S/C12H10N6O/c1-18-11-9(2-6(4-13)5-15-11)7-3-8(7)10(12(18)19)16-17-14/h2,5,7-8,10H,3H2,1H3/t7-,8+,10+/m1/s1.
What are the key properties of (2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile?
(2R,4S,5S)-5-azido-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 254.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-azido-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 130317399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).