sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

C13H13N2NaO2 — CID 173012997

IUPACsodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H12N2O2.Na.H/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;-1/b6-5+;;
InChIKeyWMEUYMFTJLFGCG-TXOOBNKBSA-N
MW252.25 g/mol
LogP-0.85
Rot. Bonds4

About sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 173012997) has the molecular formula C13H13N2NaO2 and a molecular weight of 252.25 g/mol. Its IUPAC name is sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Namesodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID173012997
Molecular FormulaC13H13N2NaO2
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Namesodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.[H-].[Na+]
InChIInChI=1S/C13H12N2O2.Na.H/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;-1/b6-5+;;
InChIKeyWMEUYMFTJLFGCG-TXOOBNKBSA-N
XLogP-0.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
CID 166452523
(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082
(E)-4-[4-(imidazol-1-ylmethyl)phenyl]but-3-en-1-ol
CID 70049349
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
4-(imidazol-1-ylmethyl)-N-(2-phenylethenyl)benzamide
CID 174355891
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
benzaldehyde;1-benzylimidazole
CID 23446402
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
1-imidazol-1-yl-4-phenylbut-3-en-2-one
CID 54468308

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 173012997) is sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is WMEUYMFTJLFGCG-TXOOBNKBSA-N. The full InChI is InChI=1S/C13H12N2O2.Na.H/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;-1/b6-5+;;.
What are the key properties of sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 252.25 g/mol, XLogP of -0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 173012997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).