ethyl 4-bromo-1H-pyrrole-2-carboxylate

C7H8BrNO2 — CID 5324607

IUPACethyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
InChIKeyZNKYCJKUHXQUJQ-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.95
Rot. Bonds2

About ethyl 4-bromo-1H-pyrrole-2-carboxylate

ethyl 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 5324607) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is ethyl 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID5324607
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Nameethyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
InChIKeyZNKYCJKUHXQUJQ-UHFFFAOYSA-N
XLogP1.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18128411
ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406975
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
CID 99990576
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203794
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
CID 90178951
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 35486897
[2-oxo-2-(prop-2-enylamino)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-1H-pyrrole-2-carboxylate (CID 5324607) is ethyl 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of ethyl 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ZNKYCJKUHXQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 4-bromo-1H-pyrrole-2-carboxylate?
ethyl 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 218.05 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5324607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).