(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C13H13NO2 — CID 101119628

IUPAC(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCN1C(=O)[C@@H]2C3C=CC(C4C=CC43)[C@@H]2C1=O
InChIInChI=1S/C13H13NO2/c1-14-12(15)10-8-4-5-9(11(10)13(14)16)7-3-2-6(7)8/h2-11H,1H3/t6?,7?,8?,9?,10-,11+
InChIKeyCDRIFBYSKFQVIO-YZGMSDOFSA-N
MW215.25 g/mol
LogP0.84
Rot. Bonds

About (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 101119628) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID101119628
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCN1C(=O)[C@@H]2C3C=CC(C4C=CC43)[C@@H]2C1=O
InChIInChI=1S/C13H13NO2/c1-14-12(15)10-8-4-5-9(11(10)13(14)16)7-3-2-6(7)8/h2-11H,1H3/t6?,7?,8?,9?,10-,11+
InChIKeyCDRIFBYSKFQVIO-YZGMSDOFSA-N
XLogP0.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 101119628) is (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is CN1C(=O)[C@@H]2C3C=CC(C4C=CC43)[C@@H]2C1=O.
What is the InChIKey of (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is CDRIFBYSKFQVIO-YZGMSDOFSA-N. The full InChI is InChI=1S/C13H13NO2/c1-14-12(15)10-8-4-5-9(11(10)13(14)16)7-3-2-6(7)8/h2-11H,1H3/t6?,7?,8?,9?,10-,11+.
What are the key properties of (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 215.25 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 101119628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).