methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate

C12H10BrNO2 — CID 117222354

IUPACmethyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C12H10BrNO2/c1-16-12(15)11-7-6-10(14-11)8-4-2-3-5-9(8)13/h2-7,14H,1H3
InChIKeyNKVLNDNSBIENHW-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.23
Rot. Bonds2

About methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate

methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 117222354) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
PubChem CID117222354
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Namemethyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C12H10BrNO2/c1-16-12(15)11-7-6-10(14-11)8-4-2-3-5-9(8)13/h2-7,14H,1H3
InChIKeyNKVLNDNSBIENHW-UHFFFAOYSA-N
XLogP3.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(2-bromophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 117225220
1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
CID 102394420
methyl 5-(2-formylthiophen-3-yl)-1H-pyrrole-2-carboxylate
CID 12748825
methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate
CID 57362719
methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 61414281
methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
CID 101456575
methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
methyl 5-(2-bromophenyl)thiophene-2-carboxylate
CID 117222348
methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
CID 14969611
methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate
CID 116883074
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate (CID 117222354) is methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccccc2Br)[nH]1.
What is the InChIKey of methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is NKVLNDNSBIENHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-16-12(15)11-7-6-10(14-11)8-4-2-3-5-9(8)13/h2-7,14H,1H3.
What are the key properties of methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate?
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 280.12 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 117222354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).