3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid

C12H10O3 — CID 101364672

IUPAC3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
SMILES[2H]C([2H])([2H])c1cccc2c(C(=O)O)cc(O)cc12
InChIInChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/i1D3
InChIKeyXHCQZAMDSPGKMT-FIBGUPNXSA-N
MW205.23 g/mol
LogP2.55
Rot. Bonds2

About 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid

3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid (PubChem CID 101364672) has the molecular formula C12H10O3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
PubChem CID101364672
Molecular FormulaC12H10O3
Molecular Weight205.23 g/mol
Exact Mass205.08
IUPAC Name3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
SMILES[2H]C([2H])([2H])c1cccc2c(C(=O)O)cc(O)cc12
InChIInChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/i1D3
InChIKeyXHCQZAMDSPGKMT-FIBGUPNXSA-N
XLogP2.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
CID 101364670
3,7-dihydroxynaphthalene-1-carboxylic acid
CID 23130130
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3,4-dihydroxy-5-methylnaphthalene-2-carboxylic acid
CID 130295389
3-hydroxy-2-(trideuteriomethyl)benzoic acid
CID 45039463
3-hydroxy-9H-carbazole-1-carboxylic acid
CID 154084192
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-hydroxynaphthalene-1,4-dicarboxylic acid
CID 70121487
3,5-dimethylisoquinoline-1-carboxylic acid
CID 84670077
2-chloro-8-hydroxyquinoline-4-carboxylic acid
CID 115034200
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
3-amino-4-hydroxynaphthalene-1-carboxylic acid
CID 45089646

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid (CID 101364672) is 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid is [2H]C([2H])([2H])c1cccc2c(C(=O)O)cc(O)cc12.
What is the InChIKey of 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
The InChIKey is XHCQZAMDSPGKMT-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/i1D3.
What are the key properties of 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid?
3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid has a molecular weight of 205.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 101364672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).