ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate

C8H6Br2N2O2 — CID 171367362

IUPACethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)[nH]c(C#N)c1Br
InChIInChI=1S/C8H6Br2N2O2/c1-2-14-8(13)5-6(9)4(3-11)12-7(5)10/h12H,2H2,1H3
InChIKeyPFKOVNMBZUXOOQ-UHFFFAOYSA-N
MW321.96 g/mol
LogP2.59
Rot. Bonds2

About ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate

ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate (PubChem CID 171367362) has the molecular formula C8H6Br2N2O2 and a molecular weight of 321.96 g/mol. Its IUPAC name is ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate
PubChem CID171367362
Molecular FormulaC8H6Br2N2O2
Molecular Weight321.96 g/mol
Exact Mass319.88
IUPAC Nameethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)[nH]c(C#N)c1Br
InChIInChI=1S/C8H6Br2N2O2/c1-2-14-8(13)5-6(9)4(3-11)12-7(5)10/h12H,2H2,1H3
InChIKeyPFKOVNMBZUXOOQ-UHFFFAOYSA-N
XLogP2.59
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.96
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,4-dibromo-5-cyano-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 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
CID 134677907
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134662550
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate (CID 171367362) is ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(Br)[nH]c(C#N)c1Br.
What is the InChIKey of ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate?
The InChIKey is PFKOVNMBZUXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2N2O2/c1-2-14-8(13)5-6(9)4(3-11)12-7(5)10/h12H,2H2,1H3.
What are the key properties of ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate?
ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate has a molecular weight of 321.96 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 171367362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).