5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid

C13H13BrN2O3 — CID 82893481

IUPAC5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cc(C)nc(Cn2cc(C(=O)O)cc2Br)c1
InChIInChI=1S/C13H13BrN2O3/c1-8-3-11(19-2)5-10(15-8)7-16-6-9(13(17)18)4-12(16)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyLDKCMKQRUZONBT-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.71
Rot. Bonds4

About 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 82893481) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
PubChem CID82893481
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cc(C)nc(Cn2cc(C(=O)O)cc2Br)c1
InChIInChI=1S/C13H13BrN2O3/c1-8-3-11(19-2)5-10(15-8)7-16-6-9(13(17)18)4-12(16)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyLDKCMKQRUZONBT-UHFFFAOYSA-N
XLogP2.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid (CID 82893481) is 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid is COc1cc(C)nc(Cn2cc(C(=O)O)cc2Br)c1.
What is the InChIKey of 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is LDKCMKQRUZONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-3-11(19-2)5-10(15-8)7-16-6-9(13(17)18)4-12(16)14/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 82893481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).