(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile

C14H11N5O — CID 98553520

IUPAC(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile
SMILESCC1=C[C@@H]2NC(=O)[C@@H](C)[C@@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C14H11N5O/c1-8-3-10-13(4-15,5-16)14(6-17,7-18)11(8)9(2)12(20)19-10/h3,9-11H,1-2H3,(H,19,20)/t9-,10-,11+/m0/s1
InChIKeyMXFZSVGGCKFIHX-GARJFASQSA-N
MW265.28 g/mol
LogP0.76
Rot. Bonds

About (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile

(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile (PubChem CID 98553520) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile.

Molecular Properties

Compound Name(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile
PubChem CID98553520
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile
SMILESCC1=C[C@@H]2NC(=O)[C@@H](C)[C@@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C14H11N5O/c1-8-3-10-13(4-15,5-16)14(6-17,7-18)11(8)9(2)12(20)19-10/h3,9-11H,1-2H3,(H,19,20)/t9-,10-,11+/m0/s1
InChIKeyMXFZSVGGCKFIHX-GARJFASQSA-N
XLogP0.76
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile?
The IUPAC name of (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile (CID 98553520) is (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile.
What is the SMILES notation for (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile?
The canonical SMILES for (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile is CC1=C[C@@H]2NC(=O)[C@@H](C)[C@@H]1C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile?
The InChIKey is MXFZSVGGCKFIHX-GARJFASQSA-N. The full InChI is InChI=1S/C14H11N5O/c1-8-3-10-13(4-15,5-16)14(6-17,7-18)11(8)9(2)12(20)19-10/h3,9-11H,1-2H3,(H,19,20)/t9-,10-,11+/m0/s1.
What are the key properties of (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile?
(1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile has a molecular weight of 265.28 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4,9-dimethyl-3-oxo-2-azabicyclo[3.2.2]non-8-ene-6,6,7,7-tetracarbonitrile is sourced from PubChem (CID 98553520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).