ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate

C9H12INO2 — CID 11529435

IUPACethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1I
InChIInChI=1S/C9H12INO2/c1-4-13-9(12)7-5(2)11-6(3)8(7)10/h11H,4H2,1-3H3
InChIKeyYXVZVJDLGXBSHI-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.41
Rot. Bonds2

About ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 11529435) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID11529435
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Nameethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1I
InChIInChI=1S/C9H12INO2/c1-4-13-9(12)7-5(2)11-6(3)8(7)10/h11H,4H2,1-3H3
InChIKeyYXVZVJDLGXBSHI-UHFFFAOYSA-N
XLogP2.41
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 138973630
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 11529435) is ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1I.
What is the InChIKey of ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is YXVZVJDLGXBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO2/c1-4-13-9(12)7-5(2)11-6(3)8(7)10/h11H,4H2,1-3H3.
What are the key properties of ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 293.10 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11529435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).