2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid

C16H12N2O9 — CID 141058063

IUPAC2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid
SMILESNc1c(C(=O)O)cc(Oc2cc(C(=O)O)ccc2C(=O)O)c(C(=O)O)c1N
InChIInChI=1S/C16H12N2O9/c17-11-7(15(23)24)4-9(10(12(11)18)16(25)26)27-8-3-5(13(19)20)1-2-6(8)14(21)22/h1-4H,17-18H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyPKDSGTJXLVJDDK-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.44
Rot. Bonds6

About 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid

2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid (PubChem CID 141058063) has the molecular formula C16H12N2O9 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid.

Molecular Properties

Compound Name2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid
PubChem CID141058063
Molecular FormulaC16H12N2O9
Molecular Weight376.28 g/mol
Exact Mass376.05
IUPAC Name2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid
SMILESNc1c(C(=O)O)cc(Oc2cc(C(=O)O)ccc2C(=O)O)c(C(=O)O)c1N
InChIInChI=1S/C16H12N2O9/c17-11-7(15(23)24)4-9(10(12(11)18)16(25)26)27-8-3-5(13(19)20)1-2-6(8)14(21)22/h1-4H,17-18H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyPKDSGTJXLVJDDK-UHFFFAOYSA-N
XLogP1.44
TPSA210.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711
tris(2-aminoterephthalic acid);iron
CID 146020005
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
2-pentoxyterephthalic acid
CID 86182031
2-carboxyperoxycarbonyloxyterephthalic acid
CID 21276584
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
2-diphenylphosphoryloxyterephthalic acid
CID 175552705
2-octadecoxyterephthalic acid
CID 142668937
2-diphenylphosphanyloxyterephthalic acid
CID 171479707
4-amino-3-(4-carbamoylphenoxy)benzoic acid
CID 82796681

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid?
The IUPAC name of 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid (CID 141058063) is 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid.
What is the SMILES notation for 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid?
The canonical SMILES for 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid is Nc1c(C(=O)O)cc(Oc2cc(C(=O)O)ccc2C(=O)O)c(C(=O)O)c1N.
What is the InChIKey of 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid?
The InChIKey is PKDSGTJXLVJDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O9/c17-11-7(15(23)24)4-9(10(12(11)18)16(25)26)27-8-3-5(13(19)20)1-2-6(8)14(21)22/h1-4H,17-18H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid?
2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid has a molecular weight of 376.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid is sourced from PubChem (CID 141058063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).