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

C15H13BrClNO2 — CID 12882193

IUPAC(Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C(Br)=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H12BrNO2.ClH/c16-14(15(18)19)9-12-5-3-11(4-6-12)8-13-2-1-7-17-10-13;/h1-7,9-10H,8H2,(H,18,19);1H/b14-9-;
InChIKeyRKRMAGVSTMCKAR-WQRRWHLMSA-N
MW354.63 g/mol
LogP3.91
Rot. Bonds4

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

(Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 12882193) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID12882193
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name(Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C(Br)=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H12BrNO2.ClH/c16-14(15(18)19)9-12-5-3-11(4-6-12)8-13-2-1-7-17-10-13;/h1-7,9-10H,8H2,(H,18,19);1H/b14-9-;
InChIKeyRKRMAGVSTMCKAR-WQRRWHLMSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 53.91
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 (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 12882193) is (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C(Br)=C/c1ccc(Cc2cccnc2)cc1.
What is the InChIKey of (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is RKRMAGVSTMCKAR-WQRRWHLMSA-N. The full InChI is InChI=1S/C15H12BrNO2.ClH/c16-14(15(18)19)9-12-5-3-11(4-6-12)8-13-2-1-7-17-10-13;/h1-7,9-10H,8H2,(H,18,19);1H/b14-9-;.
What are the key properties of (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride?
(Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 354.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 12882193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).