(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid

C14H17N3O2 — CID 799964

IUPAC(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(/N=N/N2CCCCC2)c1
InChIInChI=1S/C14H17N3O2/c18-14(19)8-7-12-5-4-6-13(11-12)15-16-17-9-2-1-3-10-17/h4-8,11H,1-3,9-10H2,(H,18,19)/b8-7+,16-15+
InChIKeyBGFKWLZABVBIQS-FUOROIJXSA-N
MW259.31 g/mol
LogP3.27
Rot. Bonds4

About (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid

(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid (PubChem CID 799964) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid
PubChem CID799964
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(/N=N/N2CCCCC2)c1
InChIInChI=1S/C14H17N3O2/c18-14(19)8-7-12-5-4-6-13(11-12)15-16-17-9-2-1-3-10-17/h4-8,11H,1-3,9-10H2,(H,18,19)/b8-7+,16-15+
InChIKeyBGFKWLZABVBIQS-FUOROIJXSA-N
XLogP3.27
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(diethylaminodiazenyl)phenyl]prop-2-enoic acid
CID 3333841
4-(piperidin-1-yldiazenyl)benzoic acid
CID 799929
(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid
CID 115341036
3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 4667632
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
2-[3-[(E)-2-carboxyethenyl]phenyl]iminoethyl-triphenylphosphanium
CID 162786981
potassium 4-(piperidin-1-yldiazenyl)benzoate
CID 23669602

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid (CID 799964) is (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(/N=N/N2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid?
The InChIKey is BGFKWLZABVBIQS-FUOROIJXSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(19)8-7-12-5-4-6-13(11-12)15-16-17-9-2-1-3-10-17/h4-8,11H,1-3,9-10H2,(H,18,19)/b8-7+,16-15+.
What are the key properties of (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(piperidin-1-yldiazenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 799964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).