naphthalene-1,2-dicarboxylic acid;hydrate

C12H10O5 — CID 67377556

IUPACnaphthalene-1,2-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C12H8O4.H2O/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;/h1-6H,(H,13,14)(H,15,16);1H2
InChIKeyXGTIANDFHSKTHK-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.41
Rot. Bonds2

About naphthalene-1,2-dicarboxylic acid;hydrate

naphthalene-1,2-dicarboxylic acid;hydrate (PubChem CID 67377556) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is naphthalene-1,2-dicarboxylic acid;hydrate.

Molecular Properties

Compound Namenaphthalene-1,2-dicarboxylic acid;hydrate
PubChem CID67377556
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Namenaphthalene-1,2-dicarboxylic acid;hydrate
SMILESO.O=C(O)c1ccc2ccccc2c1C(=O)O
InChIInChI=1S/C12H8O4.H2O/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;/h1-6H,(H,13,14)(H,15,16);1H2
InChIKeyXGTIANDFHSKTHK-UHFFFAOYSA-N
XLogP1.41
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
CID 157108272
1H-imidazole;naphthalene-1,2-dicarboxylic acid
CID 69093080
3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
CID 70365447
zinc;bis(1-carboxynaphthalen-2-olate);dihydrate
CID 54746329
zinc;bis(2-carboxynaphthalen-1-olate);tetrahydrate
CID 54706141
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
1-sulfanylnaphthalene-2-carboxylic acid
CID 22336604
1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid
CID 139940813

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,2-dicarboxylic acid;hydrate?
The IUPAC name of naphthalene-1,2-dicarboxylic acid;hydrate (CID 67377556) is naphthalene-1,2-dicarboxylic acid;hydrate.
What is the SMILES notation for naphthalene-1,2-dicarboxylic acid;hydrate?
The canonical SMILES for naphthalene-1,2-dicarboxylic acid;hydrate is O.O=C(O)c1ccc2ccccc2c1C(=O)O.
What is the InChIKey of naphthalene-1,2-dicarboxylic acid;hydrate?
The InChIKey is XGTIANDFHSKTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.H2O/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;/h1-6H,(H,13,14)(H,15,16);1H2.
What are the key properties of naphthalene-1,2-dicarboxylic acid;hydrate?
naphthalene-1,2-dicarboxylic acid;hydrate has a molecular weight of 234.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,2-dicarboxylic acid;hydrate is sourced from PubChem (CID 67377556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).