2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid

C11H14N4O3 — CID 58864751

IUPAC2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid
SMILESCC(=O)Nc1ccc(/N=N/N(C)CC(=O)O)cc1
InChIInChI=1S/C11H14N4O3/c1-8(16)12-9-3-5-10(6-4-9)13-14-15(2)7-11(17)18/h3-6H,7H2,1-2H3,(H,12,16)(H,17,18)/b14-13+
InChIKeyKXPLUYIGHNJSML-BUHFOSPRSA-N
MW250.26 g/mol
LogP1.66
Rot. Bonds5

About 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid

2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid (PubChem CID 58864751) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid
PubChem CID58864751
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid
SMILESCC(=O)Nc1ccc(/N=N/N(C)CC(=O)O)cc1
InChIInChI=1S/C11H14N4O3/c1-8(16)12-9-3-5-10(6-4-9)13-14-15(2)7-11(17)18/h3-6H,7H2,1-2H3,(H,12,16)(H,17,18)/b14-13+
InChIKeyKXPLUYIGHNJSML-BUHFOSPRSA-N
XLogP1.66
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid (CID 58864751) is 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid is CC(=O)Nc1ccc(/N=N/N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid?
The InChIKey is KXPLUYIGHNJSML-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-8(16)12-9-3-5-10(6-4-9)13-14-15(2)7-11(17)18/h3-6H,7H2,1-2H3,(H,12,16)(H,17,18)/b14-13+.
What are the key properties of 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid?
2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid has a molecular weight of 250.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetamidophenyl)diazenyl]-methylamino]acetic acid is sourced from PubChem (CID 58864751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).