4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid

C7H7BrN2O3 — CID 170735675

IUPAC4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCNC(=O)c1[nH]c(C(=O)O)cc1Br
InChIInChI=1S/C7H7BrN2O3/c1-9-6(11)5-3(8)2-4(10-5)7(12)13/h2,10H,1H3,(H,9,11)(H,12,13)
InChIKeySPHLUGSURXXDKZ-UHFFFAOYSA-N
MW247.05 g/mol
LogP0.83
Rot. Bonds2

About 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid

4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 170735675) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID170735675
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCNC(=O)c1[nH]c(C(=O)O)cc1Br
InChIInChI=1S/C7H7BrN2O3/c1-9-6(11)5-3(8)2-4(10-5)7(12)13/h2,10H,1H3,(H,9,11)(H,12,13)
InChIKeySPHLUGSURXXDKZ-UHFFFAOYSA-N
XLogP0.83
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-methyl-1H-pyrrole-2-carboxamide
CID 45104480
2-N,3-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 154175920
5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid
CID 170735674
4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
CID 174173793
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
methanol;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 139061373
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
4-[(2-methoxy-2-oxoethyl)-methylamino]-5-(propan-2-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid
CID 102159652
methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate
CID 10651857
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid (CID 170735675) is 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid is CNC(=O)c1[nH]c(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SPHLUGSURXXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-9-6(11)5-3(8)2-4(10-5)7(12)13/h2,10H,1H3,(H,9,11)(H,12,13).
What are the key properties of 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid?
4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 247.05 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 170735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).