3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione

C12H14N2O4 — CID 91141036

IUPAC3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione
SMILESCN1C(=O)CC2c3c(c(O)n(C)c3O)CC2C1=O
InChIInChI=1S/C12H14N2O4/c1-13-8(15)4-5-6(10(13)16)3-7-9(5)12(18)14(2)11(7)17/h5-6,17-18H,3-4H2,1-2H3
InChIKeyBSLUZJWMWQJLMZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.08
Rot. Bonds

About 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione

3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione (PubChem CID 91141036) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione.

Molecular Properties

Compound Name3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione
PubChem CID91141036
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione
SMILESCN1C(=O)CC2c3c(c(O)n(C)c3O)CC2C1=O
InChIInChI=1S/C12H14N2O4/c1-13-8(15)4-5-6(10(13)16)3-7-9(5)12(18)14(2)11(7)17/h5-6,17-18H,3-4H2,1-2H3
InChIKeyBSLUZJWMWQJLMZ-UHFFFAOYSA-N
XLogP0.08
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione?
The IUPAC name of 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione (CID 91141036) is 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione.
What is the SMILES notation for 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione?
The canonical SMILES for 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione is CN1C(=O)CC2c3c(c(O)n(C)c3O)CC2C1=O.
What is the InChIKey of 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione?
The InChIKey is BSLUZJWMWQJLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13-8(15)4-5-6(10(13)16)3-7-9(5)12(18)14(2)11(7)17/h5-6,17-18H,3-4H2,1-2H3.
What are the key properties of 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione?
3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione has a molecular weight of 250.25 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,10-dimethyl-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-diene-9,11-dione is sourced from PubChem (CID 91141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).