2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid

C16H12N2O10 — CID 176902806

IUPAC2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)O)cc(-c2cc(C(=O)O)c(N)c(C(=O)O)c2O)c(O)c1C(=O)O
InChIInChI=1S/C16H12N2O10/c17-9-5(13(21)22)1-3(11(19)7(9)15(25)26)4-2-6(14(23)24)10(18)8(12(4)20)16(27)28/h1-2,19-20H,17-18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyMSSNGTQQHRJTIL-UHFFFAOYSA-N
MW392.28 g/mol
LogP0.72
Rot. Bonds5

About 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid

2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid (PubChem CID 176902806) has the molecular formula C16H12N2O10 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid
PubChem CID176902806
Molecular FormulaC16H12N2O10
Molecular Weight392.28 g/mol
Exact Mass392.05
IUPAC Name2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)O)cc(-c2cc(C(=O)O)c(N)c(C(=O)O)c2O)c(O)c1C(=O)O
InChIInChI=1S/C16H12N2O10/c17-9-5(13(21)22)1-3(11(19)7(9)15(25)26)4-2-6(14(23)24)10(18)8(12(4)20)16(27)28/h1-2,19-20H,17-18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyMSSNGTQQHRJTIL-UHFFFAOYSA-N
XLogP0.72
TPSA241.70 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 50.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-5-hydroxyphthalic acid
CID 155288891
2,3,4,5-tetraamino-6-hydroxybenzoic acid
CID 171781935
2-amino-3-fluoro-5-phenylterephthalic acid
CID 175158436
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
2-amino-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 151763144
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
2-amino-5-(4-amino-3,5-dicarboxyphenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 141253974
2,3,5-triaminobenzoic acid
CID 18407375
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
3-amino-4,5-difluoro-2-hydroxybenzoic acid
CID 83817838
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid (CID 176902806) is 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid is Nc1c(C(=O)O)cc(-c2cc(C(=O)O)c(N)c(C(=O)O)c2O)c(O)c1C(=O)O.
What is the InChIKey of 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid?
The InChIKey is MSSNGTQQHRJTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O10/c17-9-5(13(21)22)1-3(11(19)7(9)15(25)26)4-2-6(14(23)24)10(18)8(12(4)20)16(27)28/h1-2,19-20H,17-18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid?
2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid has a molecular weight of 392.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-3,5-dicarboxy-2-hydroxyphenyl)-4-hydroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 176902806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).