methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate

C6H4Br2ClNO2 — CID 23243632

IUPACmethyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(Br)c(Br)c1Cl
InChIInChI=1S/C6H4Br2ClNO2/c1-12-6(11)4-3(9)2(7)5(8)10-4/h10H,1H3
InChIKeyRGMKWUYVMKNABI-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.98
Rot. Bonds1

About methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate

methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate (PubChem CID 23243632) has the molecular formula C6H4Br2ClNO2 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate
PubChem CID23243632
Molecular FormulaC6H4Br2ClNO2
Molecular Weight317.36 g/mol
Exact Mass314.83
IUPAC Namemethyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(Br)c(Br)c1Cl
InChIInChI=1S/C6H4Br2ClNO2/c1-12-6(11)4-3(9)2(7)5(8)10-4/h10H,1H3
InChIKeyRGMKWUYVMKNABI-UHFFFAOYSA-N
XLogP2.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
CID 13152807
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 131508040
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
CID 71476111
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
methyl 3-chloro-4-formyl-1H-pyrrole-2-carboxylate
CID 86644899
methyl 5-chloro-3-ethyl-1H-pyrrole-2-carboxylate
CID 91196285
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
CID 162683491
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate (CID 23243632) is methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(Br)c(Br)c1Cl.
What is the InChIKey of methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is RGMKWUYVMKNABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2ClNO2/c1-12-6(11)4-3(9)2(7)5(8)10-4/h10H,1H3.
What are the key properties of methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate?
methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 23243632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).