(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride

C16H16ClNO2 — CID 12904578

IUPAC(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
SMILESC/C(=C\C(=O)O)c1ccc(Cc2cccnc2)cc1.Cl
InChIInChI=1S/C16H15NO2.ClH/c1-12(9-16(18)19)15-6-4-13(5-7-15)10-14-3-2-8-17-11-14;/h2-9,11H,10H2,1H3,(H,18,19);1H/b12-9+;
InChIKeyVWBBGQFRXUBZAM-NBYYMMLRSA-N
MW289.76 g/mol
LogP3.58
Rot. Bonds4

About (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride

(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride (PubChem CID 12904578) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
PubChem CID12904578
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride
SMILESC/C(=C\C(=O)O)c1ccc(Cc2cccnc2)cc1.Cl
InChIInChI=1S/C16H15NO2.ClH/c1-12(9-16(18)19)15-6-4-13(5-7-15)10-14-3-2-8-17-11-14;/h2-9,11H,10H2,1H3,(H,18,19);1H/b12-9+;
InChIKeyVWBBGQFRXUBZAM-NBYYMMLRSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride (CID 12904578) is (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride is C/C(=C\C(=O)O)c1ccc(Cc2cccnc2)cc1.Cl.
What is the InChIKey of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
The InChIKey is VWBBGQFRXUBZAM-NBYYMMLRSA-N. The full InChI is InChI=1S/C16H15NO2.ClH/c1-12(9-16(18)19)15-6-4-13(5-7-15)10-14-3-2-8-17-11-14;/h2-9,11H,10H2,1H3,(H,18,19);1H/b12-9+;.
What are the key properties of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride?
(E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(pyridin-3-ylmethyl)phenyl]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 12904578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).