sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

C13H11N2NaO2 — CID 23663942

IUPACsodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(Cn2ccnc2)cc1.[Na+]
InChIInChI=1S/C13H12N2O2.Na/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);/q;+1/p-1/b6-5+;
InChIKeyNCNYJCOBUTXCBR-IPZCTEOASA-M
MW250.23 g/mol
LogP-2.30
Rot. Bonds4

About sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate

sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate (PubChem CID 23663942) has the molecular formula C13H11N2NaO2 and a molecular weight of 250.23 g/mol. Its IUPAC name is sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
PubChem CID23663942
Molecular FormulaC13H11N2NaO2
Molecular Weight250.23 g/mol
Exact Mass250.07
IUPAC Namesodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(Cn2ccnc2)cc1.[Na+]
InChIInChI=1S/C13H12N2O2.Na/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);/q;+1/p-1/b6-5+;
InChIKeyNCNYJCOBUTXCBR-IPZCTEOASA-M
XLogP-2.30
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate (CID 23663942) is sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(Cn2ccnc2)cc1.[Na+].
What is the InChIKey of sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is NCNYJCOBUTXCBR-IPZCTEOASA-M. The full InChI is InChI=1S/C13H12N2O2.Na/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate?
sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 250.23 g/mol, XLogP of -2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 23663942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).