sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate

C15H15N2NaO3 — CID 122179537

IUPACsodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCOc1cc(N2CCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C15H16N2O3.Na/c1-20-14-9-13(17-6-2-3-7-17)5-4-11(14)8-12(10-16)15(18)19;/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19);/q;+1/p-1/b12-8+;
InChIKeyNGRRZGWWOKMXQG-MXZHIVQLSA-M
MW294.29 g/mol
LogP-2.04
Rot. Bonds4

About sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate

sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate (PubChem CID 122179537) has the molecular formula C15H15N2NaO3 and a molecular weight of 294.29 g/mol. Its IUPAC name is sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
PubChem CID122179537
Molecular FormulaC15H15N2NaO3
Molecular Weight294.29 g/mol
Exact Mass294.10
IUPAC Namesodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCOc1cc(N2CCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C15H16N2O3.Na/c1-20-14-9-13(17-6-2-3-7-17)5-4-11(14)8-12(10-16)15(18)19;/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19);/q;+1/p-1/b12-8+;
InChIKeyNGRRZGWWOKMXQG-MXZHIVQLSA-M
XLogP-2.04
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The IUPAC name of sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate (CID 122179537) is sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate is COc1cc(N2CCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The InChIKey is NGRRZGWWOKMXQG-MXZHIVQLSA-M. The full InChI is InChI=1S/C15H16N2O3.Na/c1-20-14-9-13(17-6-2-3-7-17)5-4-11(14)8-12(10-16)15(18)19;/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19);/q;+1/p-1/b12-8+;.
What are the key properties of sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate has a molecular weight of 294.29 g/mol, XLogP of -2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 122179537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).