1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid

C11H12N4O2 — CID 56953805

IUPAC1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid
SMILESCn1cccc1/N=N/c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C11H12N4O2/c1-14-5-3-4-10(14)13-12-8-6-9(11(16)17)15(2)7-8/h3-7H,1-2H3,(H,16,17)/b13-12+
InChIKeySKMYQWNENRXNDV-OUKQBFOZSA-N
MW232.24 g/mol
LogP2.48
Rot. Bonds3

About 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid

1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid (PubChem CID 56953805) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid
PubChem CID56953805
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid
SMILESCn1cccc1/N=N/c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C11H12N4O2/c1-14-5-3-4-10(14)13-12-8-6-9(11(16)17)15(2)7-8/h3-7H,1-2H3,(H,16,17)/b13-12+
InChIKeySKMYQWNENRXNDV-OUKQBFOZSA-N
XLogP2.48
TPSA71.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid (CID 56953805) is 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid is Cn1cccc1/N=N/c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid?
The InChIKey is SKMYQWNENRXNDV-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-14-5-3-4-10(14)13-12-8-6-9(11(16)17)15(2)7-8/h3-7H,1-2H3,(H,16,17)/b13-12+.
What are the key properties of 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid?
1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1-methylpyrrol-2-yl)diazenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 56953805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).