4-methyl-2-phenyldiazenylpentanoic acid

C12H16N2O2 — CID 54441041

IUPAC4-methyl-2-phenyldiazenylpentanoic acid
SMILESCC(C)CC(/N=N/c1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-9(2)8-11(12(15)16)14-13-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,16)/b14-13+
InChIKeyWOCNKMKQXIETNV-BUHFOSPRSA-N
MW220.27 g/mol
LogP3.27
Rot. Bonds5

About 4-methyl-2-phenyldiazenylpentanoic acid

4-methyl-2-phenyldiazenylpentanoic acid (PubChem CID 54441041) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-methyl-2-phenyldiazenylpentanoic acid.

Molecular Properties

Compound Name4-methyl-2-phenyldiazenylpentanoic acid
PubChem CID54441041
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-methyl-2-phenyldiazenylpentanoic acid
SMILESCC(C)CC(/N=N/c1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-9(2)8-11(12(15)16)14-13-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,16)/b14-13+
InChIKeyWOCNKMKQXIETNV-BUHFOSPRSA-N
XLogP3.27
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyldiazenylpentanoic acid?
The IUPAC name of 4-methyl-2-phenyldiazenylpentanoic acid (CID 54441041) is 4-methyl-2-phenyldiazenylpentanoic acid.
What is the SMILES notation for 4-methyl-2-phenyldiazenylpentanoic acid?
The canonical SMILES for 4-methyl-2-phenyldiazenylpentanoic acid is CC(C)CC(/N=N/c1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-phenyldiazenylpentanoic acid?
The InChIKey is WOCNKMKQXIETNV-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(2)8-11(12(15)16)14-13-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,16)/b14-13+.
What are the key properties of 4-methyl-2-phenyldiazenylpentanoic acid?
4-methyl-2-phenyldiazenylpentanoic acid has a molecular weight of 220.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyldiazenylpentanoic acid is sourced from PubChem (CID 54441041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).