1-phenylpyrrole-3,4-dicarboxylate

C12H7NO4-2 — CID 6947546

IUPAC1-phenylpyrrole-3,4-dicarboxylate
SMILESO=C([O-])c1cn(-c2ccccc2)cc1C(=O)[O-]
InChIInChI=1S/C12H9NO4/c14-11(15)9-6-13(7-10(9)12(16)17)8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)/p-2
InChIKeyRSUIATVZYHTVTK-UHFFFAOYSA-L
MW229.19 g/mol
LogP-0.80
Rot. Bonds3

About 1-phenylpyrrole-3,4-dicarboxylate

1-phenylpyrrole-3,4-dicarboxylate (PubChem CID 6947546) has the molecular formula C12H7NO4-2 and a molecular weight of 229.19 g/mol. Its IUPAC name is 1-phenylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Name1-phenylpyrrole-3,4-dicarboxylate
PubChem CID6947546
Molecular FormulaC12H7NO4-2
Molecular Weight229.19 g/mol
Exact Mass229.04
IUPAC Name1-phenylpyrrole-3,4-dicarboxylate
SMILESO=C([O-])c1cn(-c2ccccc2)cc1C(=O)[O-]
InChIInChI=1S/C12H9NO4/c14-11(15)9-6-13(7-10(9)12(16)17)8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)/p-2
InChIKeyRSUIATVZYHTVTK-UHFFFAOYSA-L
XLogP-0.80
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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pentakis(lead(2+));phthalate
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trimagnesium;phthalate
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lead(2+) dihydride;phthalate
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nickel(2+);phthalate
CID 15798393
(4-methyl-1-phenylpyrrol-3-yl)-phenylmethanone
CID 174972579
azulene-1,3-dicarboxylate
CID 140764257
bis(lead(2+));phthalate;dihydroxide
CID 102446618
disodium;hydron;phthalate
CID 23089010
2-carboxybenzoate;thallium(1+)
CID 101403196
2-carboxybenzoate;rubidium(1+)
CID 23665340
lithium 2-carboxybenzoate
CID 67386197

Frequently Asked Questions

What is the IUPAC name of 1-phenylpyrrole-3,4-dicarboxylate?
The IUPAC name of 1-phenylpyrrole-3,4-dicarboxylate (CID 6947546) is 1-phenylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for 1-phenylpyrrole-3,4-dicarboxylate?
The canonical SMILES for 1-phenylpyrrole-3,4-dicarboxylate is O=C([O-])c1cn(-c2ccccc2)cc1C(=O)[O-].
What is the InChIKey of 1-phenylpyrrole-3,4-dicarboxylate?
The InChIKey is RSUIATVZYHTVTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9NO4/c14-11(15)9-6-13(7-10(9)12(16)17)8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)/p-2.
What are the key properties of 1-phenylpyrrole-3,4-dicarboxylate?
1-phenylpyrrole-3,4-dicarboxylate has a molecular weight of 229.19 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 6947546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).