1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid

C11H12Br2N4O4 — CID 157464031

IUPAC1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid
SMILESCc1cn(N)c(C(=O)O)c1Br.Nn1ccc(Br)c1C(=O)O
InChIInChI=1S/C6H7BrN2O2.C5H5BrN2O2/c1-3-2-9(8)5(4(3)7)6(10)11;6-3-1-2-8(7)4(3)5(9)10/h2H,8H2,1H3,(H,10,11);1-2H,7H2,(H,9,10)
InChIKeyBUGLQXRQXKDZQY-UHFFFAOYSA-N
MW424.05 g/mol
LogP1.63
Rot. Bonds2

About 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid

1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid (PubChem CID 157464031) has the molecular formula C11H12Br2N4O4 and a molecular weight of 424.05 g/mol. Its IUPAC name is 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid
PubChem CID157464031
Molecular FormulaC11H12Br2N4O4
Molecular Weight424.05 g/mol
Exact Mass421.92
IUPAC Name1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid
SMILESCc1cn(N)c(C(=O)O)c1Br.Nn1ccc(Br)c1C(=O)O
InChIInChI=1S/C6H7BrN2O2.C5H5BrN2O2/c1-3-2-9(8)5(4(3)7)6(10)11;6-3-1-2-8(7)4(3)5(9)10/h2H,8H2,1H3,(H,10,11);1-2H,7H2,(H,9,10)
InChIKeyBUGLQXRQXKDZQY-UHFFFAOYSA-N
XLogP1.63
TPSA136.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.05
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-amino-3-bromo-N-pyrimidin-5-ylpyrrole-2-carboxamide
CID 141352713
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
2-amino-6-bromo-3-methylbenzoic acid
CID 43629002
3-bromo-1,4-dimethylindole-2-carboxylic acid
CID 115049841
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
ethyl 1-amino-4-methyl-3-phenylpyrrole-2-carboxylate
CID 121004582
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
1-amino-3-chloropyrrole-2-carboxamide
CID 90031887
5-amino-1,3-dimethyl-6-oxopyridine-2-carboxylic acid
CID 84718627
1-amino-4-methylpyrazole-3-carboxylic acid
CID 151566898
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid?
The IUPAC name of 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid (CID 157464031) is 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid?
The canonical SMILES for 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid is Cc1cn(N)c(C(=O)O)c1Br.Nn1ccc(Br)c1C(=O)O.
What is the InChIKey of 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid?
The InChIKey is BUGLQXRQXKDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2.C5H5BrN2O2/c1-3-2-9(8)5(4(3)7)6(10)11;6-3-1-2-8(7)4(3)5(9)10/h2H,8H2,1H3,(H,10,11);1-2H,7H2,(H,9,10).
What are the key properties of 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid?
1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid has a molecular weight of 424.05 g/mol, XLogP of 1.63, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-bromo-4-methylpyrrole-2-carboxylic acid;1-amino-3-bromopyrrole-2-carboxylic acid is sourced from PubChem (CID 157464031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).