2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid

C16H12N2O4 — CID 141225689

IUPAC2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid
SMILESNc1cc(C#Cc2cccc(N)c2C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H12N2O4/c17-12-7-9(6-11(8-12)15(19)20)4-5-10-2-1-3-13(18)14(10)16(21)22/h1-3,6-8H,17-18H2,(H,19,20)(H,21,22)
InChIKeyDCKVVTBAQWUHDR-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.65
Rot. Bonds2

About 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid

2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid (PubChem CID 141225689) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid
PubChem CID141225689
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid
SMILESNc1cc(C#Cc2cccc(N)c2C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H12N2O4/c17-12-7-9(6-11(8-12)15(19)20)4-5-10-2-1-3-13(18)14(10)16(21)22/h1-3,6-8H,17-18H2,(H,19,20)(H,21,22)
InChIKeyDCKVVTBAQWUHDR-UHFFFAOYSA-N
XLogP1.65
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid?
The IUPAC name of 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid (CID 141225689) is 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid?
The canonical SMILES for 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid is Nc1cc(C#Cc2cccc(N)c2C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid?
The InChIKey is DCKVVTBAQWUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-12-7-9(6-11(8-12)15(19)20)4-5-10-2-1-3-13(18)14(10)16(21)22/h1-3,6-8H,17-18H2,(H,19,20)(H,21,22).
What are the key properties of 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid?
2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3-amino-5-carboxyphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 141225689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).