7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C10H14N2O4 — CID 70213280

IUPAC7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC12C=CC(C(C(=O)O)C1C(=O)O)C2(N)N
InChIInChI=1S/C10H14N2O4/c1-9-3-2-4(10(9,11)12)5(7(13)14)6(9)8(15)16/h2-6H,11-12H2,1H3,(H,13,14)(H,15,16)
InChIKeyRDKZIUORGLHXHZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.79
Rot. Bonds2

About 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 70213280) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID70213280
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC12C=CC(C(C(=O)O)C1C(=O)O)C2(N)N
InChIInChI=1S/C10H14N2O4/c1-9-3-2-4(10(9,11)12)5(7(13)14)6(9)8(15)16/h2-6H,11-12H2,1H3,(H,13,14)(H,15,16)
InChIKeyRDKZIUORGLHXHZ-UHFFFAOYSA-N
XLogP-0.79
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-Aminobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 100953032

Frequently Asked Questions

What is the IUPAC name of 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 70213280) is 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is CC12C=CC(C(C(=O)O)C1C(=O)O)C2(N)N.
What is the InChIKey of 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is RDKZIUORGLHXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-9-3-2-4(10(9,11)12)5(7(13)14)6(9)8(15)16/h2-6H,11-12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 226.23 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diamino-1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 70213280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).