4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid

C15H18N4O2 — CID 90989808

IUPAC4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid
SMILESCCC(C)CC(/N=N/c1nncc2ccccc12)C(=O)O
InChIInChI=1S/C15H18N4O2/c1-3-10(2)8-13(15(20)21)17-19-14-12-7-5-4-6-11(12)9-16-18-14/h4-7,9-10,13H,3,8H2,1-2H3,(H,20,21)/b19-17+
InChIKeyGJWZKXTWATYTOO-HTXNQAPBSA-N
MW286.33 g/mol
LogP3.60
Rot. Bonds6

About 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid

4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid (PubChem CID 90989808) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid.

Molecular Properties

Compound Name4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid
PubChem CID90989808
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid
SMILESCCC(C)CC(/N=N/c1nncc2ccccc12)C(=O)O
InChIInChI=1S/C15H18N4O2/c1-3-10(2)8-13(15(20)21)17-19-14-12-7-5-4-6-11(12)9-16-18-14/h4-7,9-10,13H,3,8H2,1-2H3,(H,20,21)/b19-17+
InChIKeyGJWZKXTWATYTOO-HTXNQAPBSA-N
XLogP3.60
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.60
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'}

Analyze 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(phthalazin-1-yldiazenyl)butanoic acid
CID 90872512
3-cyclohexyl-2-(phthalazin-1-yldiazenyl)propanoic acid
CID 91384360
4-methyl-2-phenyldiazenylpentanoic acid
CID 54441041
2-phenylprop-1-enyl(phthalazin-1-yl)diazene
CID 91190682
N-[(2S)-butan-2-yl]-2-phthalazin-1-yloxyacetamide
CID 94155072
N-[(2R)-butan-2-yl]-2-phthalazin-1-yloxyacetamide
CID 94155071
2-phthalazin-1-ylacetic acid;hydrate
CID 141001689
2-isoquinolin-4-ylbutanoic acid
CID 63940915
N-(2-methyl-3-methylsulfanylpropyl)phthalazin-1-amine
CID 63966800
N-(2-methylbutyl)isoquinolin-4-amine
CID 115888093
N-[(1S)-1-phenylethyl]-2-phthalazin-1-ylsulfanylacetamide
CID 42427689
2-methyl-2-(phthalazin-1-ylamino)pentanoic acid
CID 43619317

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid?
The IUPAC name of 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid (CID 90989808) is 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid.
What is the SMILES notation for 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid?
The canonical SMILES for 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid is CCC(C)CC(/N=N/c1nncc2ccccc12)C(=O)O.
What is the InChIKey of 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid?
The InChIKey is GJWZKXTWATYTOO-HTXNQAPBSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-10(2)8-13(15(20)21)17-19-14-12-7-5-4-6-11(12)9-16-18-14/h4-7,9-10,13H,3,8H2,1-2H3,(H,20,21)/b19-17+.
What are the key properties of 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid?
4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(phthalazin-1-yldiazenyl)hexanoic acid is sourced from PubChem (CID 90989808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).