methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

C10H13NO3 — CID 657714

IUPACmethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(C)=O)c1C
InChIInChI=1S/C10H13NO3/c1-5-8(10(13)14-4)6(2)11-9(5)7(3)12/h11H,1-4H3
InChIKeyISPUHNBBDLEMTL-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.62
Rot. Bonds2

About methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 657714) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID657714
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(C)=O)c1C
InChIInChI=1S/C10H13NO3/c1-5-8(10(13)14-4)6(2)11-9(5)7(3)12/h11H,1-4H3
InChIKeyISPUHNBBDLEMTL-UHFFFAOYSA-N
XLogP1.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 657714) is methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ISPUHNBBDLEMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-8(10(13)14-4)6(2)11-9(5)7(3)12/h11H,1-4H3.
What are the key properties of methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 657714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).