2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid

C9H6Cl2FNO3 — CID 73437831

IUPAC2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Cl)c([18F])cc1Cl
InChIInChI=1S/C9H6Cl2FNO3/c10-5-2-7(12)6(11)1-4(5)9(16)13-3-8(14)15/h1-2H,3H2,(H,13,16)(H,14,15)/i12-1
InChIKeyNNPNIVZNEIBCEQ-DWSYCVKZSA-N
MW265.06 g/mol
LogP1.95
Rot. Bonds3

About 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid

2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid (PubChem CID 73437831) has the molecular formula C9H6Cl2FNO3 and a molecular weight of 265.06 g/mol. Its IUPAC name is 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid
PubChem CID73437831
Molecular FormulaC9H6Cl2FNO3
Molecular Weight265.06 g/mol
Exact Mass263.97
IUPAC Name2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Cl)c([18F])cc1Cl
InChIInChI=1S/C9H6Cl2FNO3/c10-5-2-7(12)6(11)1-4(5)9(16)13-3-8(14)15/h1-2H,3H2,(H,13,16)(H,14,15)/i12-1
InChIKeyNNPNIVZNEIBCEQ-DWSYCVKZSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid (CID 73437831) is 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid is O=C(O)CNC(=O)c1cc(Cl)c([18F])cc1Cl.
What is the InChIKey of 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid?
The InChIKey is NNPNIVZNEIBCEQ-DWSYCVKZSA-N. The full InChI is InChI=1S/C9H6Cl2FNO3/c10-5-2-7(12)6(11)1-4(5)9(16)13-3-8(14)15/h1-2H,3H2,(H,13,16)(H,14,15)/i12-1.
What are the key properties of 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid?
2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid has a molecular weight of 265.06 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-4-(18F)fluorobenzoyl)amino]acetic acid is sourced from PubChem (CID 73437831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).