3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid

C13H14N4O2 — CID 90872512

IUPAC3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid
SMILESCC(C)C(/N=N/c1nncc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N4O2/c1-8(2)11(13(18)19)15-17-12-10-6-4-3-5-9(10)7-14-16-12/h3-8,11H,1-2H3,(H,18,19)/b17-15+
InChIKeyCTUYFFABYINFLQ-BMRADRMJSA-N
MW258.28 g/mol
LogP2.82
Rot. Bonds4

About 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid

3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid (PubChem CID 90872512) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid
PubChem CID90872512
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid
SMILESCC(C)C(/N=N/c1nncc2ccccc12)C(=O)O
InChIInChI=1S/C13H14N4O2/c1-8(2)11(13(18)19)15-17-12-10-6-4-3-5-9(10)7-14-16-12/h3-8,11H,1-2H3,(H,18,19)/b17-15+
InChIKeyCTUYFFABYINFLQ-BMRADRMJSA-N
XLogP2.82
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid
CID 90989808
3-cyclohexyl-2-(phthalazin-1-yldiazenyl)propanoic acid
CID 91384360
2-phenylprop-1-enyl(phthalazin-1-yl)diazene
CID 91190682
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102
2-phthalazin-1-ylacetic acid;hydrate
CID 141001689
N-[(1S)-1-phenylethyl]-2-phthalazin-1-ylsulfanylacetamide
CID 42427689
2-cinnolin-4-ylsulfanylpropanoic acid
CID 60694987
N-(2-methylpropyl)-2-phthalazin-1-ylsulfanylacetamide
CID 47154239
1-phenylphthalazine
CID 609624
1-phthalazin-1-ylpropan-2-amine
CID 63196777
2-aminopropanoic acid;naphthalene-1-carboxamide
CID 174834976
phthalazine-1-sulfonic acid
CID 151983836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid?
The IUPAC name of 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid (CID 90872512) is 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid is CC(C)C(/N=N/c1nncc2ccccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid?
The InChIKey is CTUYFFABYINFLQ-BMRADRMJSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8(2)11(13(18)19)15-17-12-10-6-4-3-5-9(10)7-14-16-12/h3-8,11H,1-2H3,(H,18,19)/b17-15+.
What are the key properties of 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid?
3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid is sourced from PubChem (CID 90872512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).