5-(dihydroxymethyl)naphthalene-1-carboxylic acid

C12H10O4 — CID 166764959

IUPAC5-(dihydroxymethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(C(O)O)cccc12
InChIInChI=1S/C12H10O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6,11,13-14H,(H,15,16)
InChIKeySRFALWDBOARBLW-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.52
Rot. Bonds2

About 5-(dihydroxymethyl)naphthalene-1-carboxylic acid

5-(dihydroxymethyl)naphthalene-1-carboxylic acid (PubChem CID 166764959) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(dihydroxymethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(dihydroxymethyl)naphthalene-1-carboxylic acid
PubChem CID166764959
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name5-(dihydroxymethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(C(O)O)cccc12
InChIInChI=1S/C12H10O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6,11,13-14H,(H,15,16)
InChIKeySRFALWDBOARBLW-UHFFFAOYSA-N
XLogP1.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(dihydroxymethyl)naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
1-propan-2-ylisoquinoline-5-carboxylic acid
CID 178019104
2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
5,8-dihydroxynaphthalene-1-carboxylic acid
CID 68625233
calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 173417666

Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 5-(dihydroxymethyl)naphthalene-1-carboxylic acid (CID 166764959) is 5-(dihydroxymethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(dihydroxymethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(dihydroxymethyl)naphthalene-1-carboxylic acid is O=C(O)c1cccc2c(C(O)O)cccc12.
What is the InChIKey of 5-(dihydroxymethyl)naphthalene-1-carboxylic acid?
The InChIKey is SRFALWDBOARBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6,11,13-14H,(H,15,16).
What are the key properties of 5-(dihydroxymethyl)naphthalene-1-carboxylic acid?
5-(dihydroxymethyl)naphthalene-1-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 166764959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).