methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate

C6H5BrClNO2 — CID 160623773

IUPACmethyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(Br)N=C(Cl)C1
InChIInChI=1S/C6H5BrClNO2/c1-11-6(10)3-2-4(8)9-5(3)7/h2H2,1H3
InChIKeyRSVYZHUDVMZTIP-UHFFFAOYSA-N
MW238.47 g/mol
LogP1.81
Rot. Bonds1

About methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate

methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate (PubChem CID 160623773) has the molecular formula C6H5BrClNO2 and a molecular weight of 238.47 g/mol. Its IUPAC name is methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate
PubChem CID160623773
Molecular FormulaC6H5BrClNO2
Molecular Weight238.47 g/mol
Exact Mass236.92
IUPAC Namemethyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(Br)N=C(Cl)C1
InChIInChI=1S/C6H5BrClNO2/c1-11-6(10)3-2-4(8)9-5(3)7/h2H2,1H3
InChIKeyRSVYZHUDVMZTIP-UHFFFAOYSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.47
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
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CID 155031471
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methyl 2-methylcyclobutene-1-carboxylate
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methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
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methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate
CID 84707948
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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate (CID 160623773) is methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate is COC(=O)C1=C(Br)N=C(Cl)C1.
What is the InChIKey of methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate?
The InChIKey is RSVYZHUDVMZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClNO2/c1-11-6(10)3-2-4(8)9-5(3)7/h2H2,1H3.
What are the key properties of methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate?
methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate has a molecular weight of 238.47 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-chloro-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 160623773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).