2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C11H13NO4 — CID 22326424

IUPAC2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C11H13NO4/c12-11(10(15)16)4-3-7-6(5-11)1-2-8(13)9(7)14/h1-2,13-14H,3-5,12H2,(H,15,16)
InChIKeyVVUOJPYDSRHPMO-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.37
Rot. Bonds1

About 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 22326424) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID22326424
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C11H13NO4/c12-11(10(15)16)4-3-7-6(5-11)1-2-8(13)9(7)14/h1-2,13-14H,3-5,12H2,(H,15,16)
InChIKeyVVUOJPYDSRHPMO-UHFFFAOYSA-N
XLogP0.37
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 14598198
2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate
CID 91886239
2-amino-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 57352291
2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid
CID 102160672
2-amino-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210308
2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107867
2-amino-7-(6-fluoronaphthalen-2-yl)oxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210418
2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 159741127
4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
CID 82625377
3,4-dihydro-1H-isochromene-5,6-diol
CID 70279711
2-amino-4,7-difluoro-1,3-dihydroindene-2-carboxylic acid
CID 141221671
1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclopropane-1-carboxylic acid
CID 117336247

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 22326424) is 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid is NC1(C(=O)O)CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is VVUOJPYDSRHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-11(10(15)16)4-3-7-6(5-11)1-2-8(13)9(7)14/h1-2,13-14H,3-5,12H2,(H,15,16).
What are the key properties of 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.37, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 22326424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).