ethyl 1-formyl-3-methylpyrrole-2-carboxylate

C9H11NO3 — CID 141045706

IUPACethyl 1-formyl-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1C=O
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)8-7(2)4-5-10(8)6-11/h4-6H,3H2,1-2H3
InChIKeyNSPSNSJTJIDFLC-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.01
Rot. Bonds3

About ethyl 1-formyl-3-methylpyrrole-2-carboxylate

ethyl 1-formyl-3-methylpyrrole-2-carboxylate (PubChem CID 141045706) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 1-formyl-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-formyl-3-methylpyrrole-2-carboxylate
PubChem CID141045706
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 1-formyl-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1C=O
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)8-7(2)4-5-10(8)6-11/h4-6H,3H2,1-2H3
InChIKeyNSPSNSJTJIDFLC-UHFFFAOYSA-N
XLogP1.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.01
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

ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
ethyl 1-formylindole-5-carboxylate
CID 139975474
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formyl-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-formyl-3-methylpyrrole-2-carboxylate (CID 141045706) is ethyl 1-formyl-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-formyl-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-formyl-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1C=O.
What is the InChIKey of ethyl 1-formyl-3-methylpyrrole-2-carboxylate?
The InChIKey is NSPSNSJTJIDFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-13-9(12)8-7(2)4-5-10(8)6-11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-formyl-3-methylpyrrole-2-carboxylate?
ethyl 1-formyl-3-methylpyrrole-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formyl-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 141045706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).