11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid

C16H18N2O5 — CID 91119157

IUPAC11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
SMILESCN(C)N=C1CC2c3ccc(O)cc3C1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C16H18N2O5/c1-18(2)17-11-6-10-8-4-3-7(19)5-9(8)12(11)14(16(22)23)13(10)15(20)21/h3-5,10,12-14,19H,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXXIMNVBTICBPSL-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.30
Rot. Bonds3

About 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid

11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid (PubChem CID 91119157) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
PubChem CID91119157
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
SMILESCN(C)N=C1CC2c3ccc(O)cc3C1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C16H18N2O5/c1-18(2)17-11-6-10-8-4-3-7(19)5-9(8)12(11)14(16(22)23)13(10)15(20)21/h3-5,10,12-14,19H,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXXIMNVBTICBPSL-UHFFFAOYSA-N
XLogP1.30
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The IUPAC name of 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid (CID 91119157) is 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid.
What is the SMILES notation for 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The canonical SMILES for 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid is CN(C)N=C1CC2c3ccc(O)cc3C1C(C(=O)O)C2C(=O)O.
What is the InChIKey of 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
The InChIKey is XXIMNVBTICBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-18(2)17-11-6-10-8-4-3-7(19)5-9(8)12(11)14(16(22)23)13(10)15(20)21/h3-5,10,12-14,19H,6H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid?
11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(dimethylhydrazinylidene)-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid is sourced from PubChem (CID 91119157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).