4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid

C13H12N2O5 — CID 142641729

IUPAC4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid
SMILESCOc1cc(C(=O)O)c2c(C(=O)O)ccc(N)c2c1N
InChIInChI=1S/C13H12N2O5/c1-20-8-4-6(13(18)19)9-5(12(16)17)2-3-7(14)10(9)11(8)15/h2-4H,14-15H2,1H3,(H,16,17)(H,18,19)
InChIKeyFPZPAHHBXQTXEN-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.41
Rot. Bonds3

About 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid

4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid (PubChem CID 142641729) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid
PubChem CID142641729
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid
SMILESCOc1cc(C(=O)O)c2c(C(=O)O)ccc(N)c2c1N
InChIInChI=1S/C13H12N2O5/c1-20-8-4-6(13(18)19)9-5(12(16)17)2-3-7(14)10(9)11(8)15/h2-4H,14-15H2,1H3,(H,16,17)(H,18,19)
InChIKeyFPZPAHHBXQTXEN-UHFFFAOYSA-N
XLogP1.41
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2-amino-3-methoxyterephthalic acid
CID 132516468
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
5-amino-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 66487941
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
CID 84681342
CID 175992554
CID 175992554
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid (CID 142641729) is 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid is COc1cc(C(=O)O)c2c(C(=O)O)ccc(N)c2c1N.
What is the InChIKey of 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid?
The InChIKey is FPZPAHHBXQTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-20-8-4-6(13(18)19)9-5(12(16)17)2-3-7(14)10(9)11(8)15/h2-4H,14-15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid?
4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 142641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).