methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C11H12N2O3 — CID 727660

IUPACmethyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C
InChIInChI=1S/C11H12N2O3/c1-6-9(11(15)16-3)7(2)13-10(6)8(14)4-5-12/h13H,4H2,1-3H3
InChIKeyNIKJLGUAFSBYRY-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.51
Rot. Bonds3

About methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 727660) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID727660
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C
InChIInChI=1S/C11H12N2O3/c1-6-9(11(15)16-3)7(2)13-10(6)8(14)4-5-12/h13H,4H2,1-3H3
InChIKeyNIKJLGUAFSBYRY-UHFFFAOYSA-N
XLogP1.51
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
ethyl 5-(3-ethoxy-3-oxopropanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 258378
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697
tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 182360
Ethyl 3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindole-1-Carboxylate
CID 101481444
Methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2742168
methyl 5-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5918537
methyl 2,4-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 5934618
methyl 5-[2-(cyclopropanecarbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16304915

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 727660) is methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C.
What is the InChIKey of methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NIKJLGUAFSBYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6-9(11(15)16-3)7(2)13-10(6)8(14)4-5-12/h13H,4H2,1-3H3.
What are the key properties of methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyanoacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 727660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).