methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate

C10H13NO3 — CID 2776538

IUPACmethyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=O)c(C)n(C)c1C
InChIInChI=1S/C10H13NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h5H,1-4H3
InChIKeyNEDLMVCFWFSFNJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.24
Rot. Bonds2

About methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate

methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 2776538) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID2776538
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=O)c(C)n(C)c1C
InChIInChI=1S/C10H13NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h5H,1-4H3
InChIKeyNEDLMVCFWFSFNJ-UHFFFAOYSA-N
XLogP1.24
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
Dimethyl 5-methyl-1H-pyrrolo(1,2-C)(1,3)thiazole-6,7-dicarboxylate
CID 2821331
Methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2742168
8-Ethoxy-1,3-dimethyl-2-pentyl-2H-cyclohepta[c]pyrrol-4-one
CID 3149364
8-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 659814
8-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 804120
dimethyl 5-methyl-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 2904929
ethyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 227593
4-Acetyl-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2779812
Ethyl 4-Formyl-2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxylate
CID 2798484
methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742167
2,4,5-Trimethyl-1H-pyrrole-3-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 327309

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 2776538) is methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate is COC(=O)c1c(C=O)c(C)n(C)c1C.
What is the InChIKey of methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is NEDLMVCFWFSFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h5H,1-4H3.
What are the key properties of methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate?
methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2776538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).