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

C15H14ClNO2 — CID 12882188

IUPAC(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H13NO2.ClH/c17-15(18)8-7-12-3-5-13(6-4-12)10-14-2-1-9-16-11-14;/h1-9,11H,10H2,(H,17,18);1H/b8-7+;
InChIKeyIYPVKRUBFRHIQA-USRGLUTNSA-N
MW275.74 g/mol
LogP3.19
Rot. Bonds4

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

(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 12882188) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID12882188
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H13NO2.ClH/c17-15(18)8-7-12-3-5-13(6-4-12)10-14-2-1-9-16-11-14;/h1-9,11H,10H2,(H,17,18);1H/b8-7+;
InChIKeyIYPVKRUBFRHIQA-USRGLUTNSA-N
XLogP3.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.19
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]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 12882188) is (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ccc(Cc2cccnc2)cc1.
What is the InChIKey of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is IYPVKRUBFRHIQA-USRGLUTNSA-N. The full InChI is InChI=1S/C15H13NO2.ClH/c17-15(18)8-7-12-3-5-13(6-4-12)10-14-2-1-9-16-11-14;/h1-9,11H,10H2,(H,17,18);1H/b8-7+;.
What are the key properties of (E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 275.74 g/mol, XLogP of 3.19, 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]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 12882188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).