4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid

C12H10O4 — CID 175705427

IUPAC4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid
SMILES[2H]C1([2H])CC(C(=O)O)=C(C(=O)O)c2ccccc21
InChIInChI=1S/C12H10O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/i5D2
InChIKeyVXLOORPPWVKOGY-BFWBPSQCSA-N
MW220.22 g/mol
LogP1.56
Rot. Bonds2

About 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid

4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid (PubChem CID 175705427) has the molecular formula C12H10O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid
PubChem CID175705427
Molecular FormulaC12H10O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid
SMILES[2H]C1([2H])CC(C(=O)O)=C(C(=O)O)c2ccccc21
InChIInChI=1S/C12H10O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/i5D2
InChIKeyVXLOORPPWVKOGY-BFWBPSQCSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid?
The IUPAC name of 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid (CID 175705427) is 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid.
What is the SMILES notation for 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid?
The canonical SMILES for 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid is [2H]C1([2H])CC(C(=O)O)=C(C(=O)O)c2ccccc21.
What is the InChIKey of 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid?
The InChIKey is VXLOORPPWVKOGY-BFWBPSQCSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/i5D2.
What are the key properties of 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid?
4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid is sourced from PubChem (CID 175705427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).