3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

C7H8BrNO2 — CID 83814937

IUPAC3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(Br)c1C
InChIInChI=1S/C7H8BrNO2/c1-3-4(2)9-6(5(3)8)7(10)11/h9H,1-2H3,(H,10,11)
InChIKeySOJANTHRIMMBII-UHFFFAOYSA-N
MW218.05 g/mol
LogP2.09
Rot. Bonds1

About 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 83814937) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID83814937
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(Br)c1C
InChIInChI=1S/C7H8BrNO2/c1-3-4(2)9-6(5(3)8)7(10)11/h9H,1-2H3,(H,10,11)
InChIKeySOJANTHRIMMBII-UHFFFAOYSA-N
XLogP2.09
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 138486
3,4-Diethyl-2-ethoxycarbonyl-5-methylpyrrole
CID 590710
Ethyl 5-carboxy-3,4-dimethyl-2-pyrrolecarboxylate
CID 275007
Ethyl 5-carboxy-4-ethyl-3-methyl-2-pyrrolecarboxylate
CID 614437
3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 2776468
tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate
CID 585325
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10760200
Pyrrole-2-carboxylic acid, 3,4,5-tribromo-
CID 3057454
3,4,5-trimethyl-1H-pyrrole-2-carboxylic Acid
CID 10866539

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 83814937) is 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(Br)c1C.
What is the InChIKey of 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is SOJANTHRIMMBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-3-4(2)9-6(5(3)8)7(10)11/h9H,1-2H3,(H,10,11).
What are the key properties of 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 218.05 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 83814937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).