5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid

C14H14BrNO2 — CID 79114822

IUPAC5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)cc2Br)cc1C
InChIInChI=1S/C14H14BrNO2/c1-9-3-4-11(5-10(9)2)7-16-8-12(14(17)18)6-13(16)15/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyLDJPSGQXKCITGW-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.61
Rot. Bonds3

About 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79114822) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID79114822
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)cc2Br)cc1C
InChIInChI=1S/C14H14BrNO2/c1-9-3-4-11(5-10(9)2)7-16-8-12(14(17)18)6-13(16)15/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyLDJPSGQXKCITGW-UHFFFAOYSA-N
XLogP3.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 102881679
5-bromo-1-[(6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 79261028
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-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 107043994
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
5-amino-3-bromo-1-[(3,4-dimethylphenyl)methyl]-4-methylpyridin-2-one
CID 104505695
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113235
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 83131010
5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 114850265
5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113388

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid (CID 79114822) is 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)cc2Br)cc1C.
What is the InChIKey of 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is LDJPSGQXKCITGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9-3-4-11(5-10(9)2)7-16-8-12(14(17)18)6-13(16)15/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79114822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).