2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid

C11H11N5O2 — CID 777798

IUPAC2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid
SMILESNNc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C11H11N5O2/c12-16-11-13-6-5-9(15-11)14-8-4-2-1-3-7(8)10(17)18/h1-6H,12H2,(H,17,18)(H2,13,14,15,16)
InChIKeyIGHKWXJZZLUSRS-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.20
Rot. Bonds4

About 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid

2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 777798) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid
PubChem CID777798
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid
SMILESNNc1nccc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C11H11N5O2/c12-16-11-13-6-5-9(15-11)14-8-4-2-1-3-7(8)10(17)18/h1-6H,12H2,(H,17,18)(H2,13,14,15,16)
InChIKeyIGHKWXJZZLUSRS-UHFFFAOYSA-N
XLogP1.20
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid (CID 777798) is 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid is NNc1nccc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is IGHKWXJZZLUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-16-11-13-6-5-9(15-11)14-8-4-2-1-3-7(8)10(17)18/h1-6H,12H2,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid?
2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydrazinylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 777798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).