5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid

C12H11BrN2O2 — CID 102881679

IUPAC5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cncc(Cn2cc(C(=O)O)cc2Br)c1
InChIInChI=1S/C12H11BrN2O2/c1-8-2-9(5-14-4-8)6-15-7-10(12(16)17)3-11(15)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyZLFVIAMZGDTSKE-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.70
Rot. Bonds3

About 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 102881679) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
PubChem CID102881679
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1cncc(Cn2cc(C(=O)O)cc2Br)c1
InChIInChI=1S/C12H11BrN2O2/c1-8-2-9(5-14-4-8)6-15-7-10(12(16)17)3-11(15)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyZLFVIAMZGDTSKE-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79114822
5-bromo-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]pyridin-2-one
CID 102878298
5-bromo-1-[(6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 79261028
1-[1-[(5-methyl-3-pyridinyl)methyl]pyrrol-2-yl]ethanone
CID 102877907
5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 107043994
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
CID 82869902
5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79231432
5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 82893481
5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
CID 79114994
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
1-[1-[(5-methyl-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 102877541
4-[(5-methyl-3-pyridinyl)methyl]morpholine-2-carboxylic acid
CID 102877444

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid (CID 102881679) is 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid is Cc1cncc(Cn2cc(C(=O)O)cc2Br)c1.
What is the InChIKey of 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZLFVIAMZGDTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-2-9(5-14-4-8)6-15-7-10(12(16)17)3-11(15)13/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102881679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).