ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate

C11H13Cl2NO3 — CID 44718303

IUPACethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(Cl)Cl)c(C(C)=O)c1C
InChIInChI=1S/C11H13Cl2NO3/c1-4-17-11(16)8-5(2)7(6(3)15)9(14-8)10(12)13/h10,14H,4H2,1-3H3
InChIKeyDVFBCKRJCVSVFR-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.18
Rot. Bonds4

About ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 44718303) has the molecular formula C11H13Cl2NO3 and a molecular weight of 278.14 g/mol. Its IUPAC name is ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID44718303
Molecular FormulaC11H13Cl2NO3
Molecular Weight278.14 g/mol
Exact Mass277.03
IUPAC Nameethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(Cl)Cl)c(C(C)=O)c1C
InChIInChI=1S/C11H13Cl2NO3/c1-4-17-11(16)8-5(2)7(6(3)15)9(14-8)10(12)13/h10,14H,4H2,1-3H3
InChIKeyDVFBCKRJCVSVFR-UHFFFAOYSA-N
XLogP3.18
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 102398462
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 45053183
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101036410
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 44718303) is ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(Cl)Cl)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is DVFBCKRJCVSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3/c1-4-17-11(16)8-5(2)7(6(3)15)9(14-8)10(12)13/h10,14H,4H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 278.14 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44718303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).