1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C12H12NO3- — CID 7129212

IUPAC1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)[O-])c(C)n1Cc1ccco1
InChIInChI=1S/C12H13NO3/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)/p-1
InChIKeyIAEYHHRNDQVTRT-UHFFFAOYSA-M
MW218.23 g/mol
LogP1.11
Rot. Bonds3

About 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 7129212) has the molecular formula C12H12NO3- and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID7129212
Molecular FormulaC12H12NO3-
Molecular Weight218.23 g/mol
Exact Mass218.08
IUPAC Name1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)[O-])c(C)n1Cc1ccco1
InChIInChI=1S/C12H13NO3/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)/p-1
InChIKeyIAEYHHRNDQVTRT-UHFFFAOYSA-M
XLogP1.11
TPSA58.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30683396
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 43020705
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
N'-(4-ethylbenzoyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 134049178
[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252292
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(1-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 47011823
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 9276152
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
2-(2-chlorophenoxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7815844
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
CID 112815341
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 7129212) is 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)[O-])c(C)n1Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is IAEYHHRNDQVTRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO3/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 218.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 7129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).