3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid

C13H17N3O2 — CID 3333841

IUPAC3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid
SMILESCCN(CC)/N=N/c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H17N3O2/c1-3-16(4-2)15-14-12-7-5-6-11(10-12)8-9-13(17)18/h5-10H,3-4H2,1-2H3,(H,17,18)/b9-8?,15-14+
InChIKeyRLCYTOADHMTKFA-GLOKVFOXSA-N
MW247.30 g/mol
LogP3.12
Rot. Bonds6

About 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid

3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid (PubChem CID 3333841) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid
PubChem CID3333841
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid
SMILESCCN(CC)/N=N/c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H17N3O2/c1-3-16(4-2)15-14-12-7-5-6-11(10-12)8-9-13(17)18/h5-10H,3-4H2,1-2H3,(H,17,18)/b9-8?,15-14+
InChIKeyRLCYTOADHMTKFA-GLOKVFOXSA-N
XLogP3.12
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.12
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid
CID 799964
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid (CID 3333841) is 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid is CCN(CC)/N=N/c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid?
The InChIKey is RLCYTOADHMTKFA-GLOKVFOXSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16(4-2)15-14-12-7-5-6-11(10-12)8-9-13(17)18/h5-10H,3-4H2,1-2H3,(H,17,18)/b9-8?,15-14+.
What are the key properties of 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid?
3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid has a molecular weight of 247.30 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 3333841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).