sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

C16H14NNaO2 — CID 23663937

IUPACsodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C16H15NO2.Na/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15;/h2-9,11H,10H2,1H3,(H,18,19);/q;+1/p-1/b12-9+;
InChIKeyZAPOSLLMEZKFQS-NBYYMMLRSA-M
MW275.28 g/mol
LogP-1.17
Rot. Bonds4

About sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (PubChem CID 23663937) has the molecular formula C16H14NNaO2 and a molecular weight of 275.28 g/mol. Its IUPAC name is sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
PubChem CID23663937
Molecular FormulaC16H14NNaO2
Molecular Weight275.28 g/mol
Exact Mass275.09
IUPAC Namesodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C16H15NO2.Na/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15;/h2-9,11H,10H2,1H3,(H,18,19);/q;+1/p-1/b12-9+;
InChIKeyZAPOSLLMEZKFQS-NBYYMMLRSA-M
XLogP-1.17
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (CID 23663937) is sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is ZAPOSLLMEZKFQS-NBYYMMLRSA-M. The full InChI is InChI=1S/C16H15NO2.Na/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15;/h2-9,11H,10H2,1H3,(H,18,19);/q;+1/p-1/b12-9+;.
What are the key properties of sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 275.28 g/mol, XLogP of -1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 23663937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).