4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid

C12H9NO5 — CID 139899447

IUPAC4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid
SMILESNc1c(O)c(C(=O)O)c(C(=O)O)c2ccccc12
InChIInChI=1S/C12H9NO5/c13-9-6-4-2-1-3-5(6)7(11(15)16)8(10(9)14)12(17)18/h1-4,14H,13H2,(H,15,16)(H,17,18)
InChIKeyMWSJEFDRNCMATE-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.52
Rot. Bonds2

About 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid

4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid (PubChem CID 139899447) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid
PubChem CID139899447
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid
SMILESNc1c(O)c(C(=O)O)c(C(=O)O)c2ccccc12
InChIInChI=1S/C12H9NO5/c13-9-6-4-2-1-3-5(6)7(11(15)16)8(10(9)14)12(17)18/h1-4,14H,13H2,(H,15,16)(H,17,18)
InChIKeyMWSJEFDRNCMATE-UHFFFAOYSA-N
XLogP1.52
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
1,4-diaminonaphthalene-2,3-diol
CID 82254150
1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid
CID 139721854
benzo[b]phenazine-6,11-dicarboxylic acid
CID 154692279
diphenylmethanone;naphthalene-1,2,3,4-tetracarboxylic acid
CID 70582995
2,4-dihydroxy-3-iodonaphthalene-1-carboxylic acid
CID 90954227
2-hydroxynaphthalene-1,4-dicarboxylic acid
CID 70121487
1-amino-3-methylnaphthalene-2-carboxylic acid
CID 45089580
10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
CID 87985720
3-amino-4-hydroxynaphthalene-1-carboxylic acid
CID 45089646
2,3,4,5-tetraamino-6-hydroxybenzoic acid
CID 171781935
1-hydroxynaphthalene-2,3-dicarboxylic acid
CID 22665121

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid?
The IUPAC name of 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid (CID 139899447) is 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid.
What is the SMILES notation for 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid?
The canonical SMILES for 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid is Nc1c(O)c(C(=O)O)c(C(=O)O)c2ccccc12.
What is the InChIKey of 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid?
The InChIKey is MWSJEFDRNCMATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c13-9-6-4-2-1-3-5(6)7(11(15)16)8(10(9)14)12(17)18/h1-4,14H,13H2,(H,15,16)(H,17,18).
What are the key properties of 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid?
4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid is sourced from PubChem (CID 139899447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).