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

C14H12NNaO3 — CID 135985426

IUPACsodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc[c-]cc2)N=C1C.[Na+]
InChIInChI=1S/C14H12NO3.Na/c1-9-12(14(17)18-2)13(16)11(15-9)8-10-6-4-3-5-7-10;/h4-8,16H,1-2H3;/q-1;+1/b11-8+;
InChIKeyAQADGYJXWBWOPC-YGCVIUNWSA-N
MW265.24 g/mol
LogP-0.71
Rot. Bonds2

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

sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate (PubChem CID 135985426) has the molecular formula C14H12NNaO3 and a molecular weight of 265.24 g/mol. Its IUPAC name is sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namesodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
PubChem CID135985426
Molecular FormulaC14H12NNaO3
Molecular Weight265.24 g/mol
Exact Mass265.07
IUPAC Namesodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc[c-]cc2)N=C1C.[Na+]
InChIInChI=1S/C14H12NO3.Na/c1-9-12(14(17)18-2)13(16)11(15-9)8-10-6-4-3-5-7-10;/h4-8,16H,1-2H3;/q-1;+1/b11-8+;
InChIKeyAQADGYJXWBWOPC-YGCVIUNWSA-N
XLogP-0.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 5-0.71
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 ethyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate
CID 135985419
ethyl (5Z)-4-hydroxy-2-methyl-5-(2-methylpropylidene)pyrrole-3-carboxylate
CID 168136815
methyl (5Z)-2-methyl-5-(3-oxoprop-2-enylidene)pyrrole-3-carboxylate
CID 11286971
methyl (5Z)-2,4-dimethyl-5-(3-oxoprop-2-enylidene)pyrrole-3-carboxylate
CID 101728070
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 methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate (CID 135985426) is sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2cc[c-]cc2)N=C1C.[Na+].
What is the InChIKey of sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
The InChIKey is AQADGYJXWBWOPC-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H12NO3.Na/c1-9-12(14(17)18-2)13(16)11(15-9)8-10-6-4-3-5-7-10;/h4-8,16H,1-2H3;/q-1;+1/b11-8+;.
What are the key properties of sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate?
sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate has a molecular weight of 265.24 g/mol, XLogP of -0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl (5E)-4-hydroxy-2-methyl-5-(phenylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 135985426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).