sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate

C15H14NNaO3 — CID 135985419

IUPACsodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc[c-]cc2)N=C1C.[Na+]
InChIInChI=1S/C15H14NO3.Na/c1-3-19-15(18)13-10(2)16-12(14(13)17)9-11-7-5-4-6-8-11;/h5-9,17H,3H2,1-2H3;/q-1;+1/b12-9+;
InChIKeyXRGPDINXXVWXOZ-NBYYMMLRSA-N
MW279.27 g/mol
LogP-0.32
Rot. Bonds3

About sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate

sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate (PubChem CID 135985419) has the molecular formula C15H14NNaO3 and a molecular weight of 279.27 g/mol. Its IUPAC name is sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namesodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
PubChem CID135985419
Molecular FormulaC15H14NNaO3
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Namesodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc[c-]cc2)N=C1C.[Na+]
InChIInChI=1S/C15H14NO3.Na/c1-3-19-15(18)13-10(2)16-12(14(13)17)9-11-7-5-4-6-8-11;/h5-9,17H,3H2,1-2H3;/q-1;+1/b12-9+;
InChIKeyXRGPDINXXVWXOZ-NBYYMMLRSA-N
XLogP-0.32
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
CID 135985426
ethyl (5Z)-4-hydroxy-2-methyl-5-(2-methylpropylidene)pyrrole-3-carboxylate
CID 168136815
3-Ethoxy-4-methyl-5-(oxomethylidene)indole-2-carboxylic acid
CID 176541677
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one
CID 135493345

Frequently Asked Questions

What is the IUPAC name of sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate (CID 135985419) is sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc[c-]cc2)N=C1C.[Na+].
What is the InChIKey of sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
The InChIKey is XRGPDINXXVWXOZ-NBYYMMLRSA-N. The full InChI is InChI=1S/C15H14NO3.Na/c1-3-19-15(18)13-10(2)16-12(14(13)17)9-11-7-5-4-6-8-11;/h5-9,17H,3H2,1-2H3;/q-1;+1/b12-9+;.
What are the key properties of sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate has a molecular weight of 279.27 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 135985419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).