4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide

C13H12BrN3O3 — CID 60698474

IUPAC4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide
SMILESCc1c(NC(=O)c2cc(Br)cn2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3/c1-8-10(4-3-5-11(8)17(19)20)15-13(18)12-6-9(14)7-16(12)2/h3-7H,1-2H3,(H,15,18)
InChIKeyUEPYENASMGINRC-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.26
Rot. Bonds3

About 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide

4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide (PubChem CID 60698474) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide
PubChem CID60698474
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide
SMILESCc1c(NC(=O)c2cc(Br)cn2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3/c1-8-10(4-3-5-11(8)17(19)20)15-13(18)12-6-9(14)7-16(12)2/h3-7H,1-2H3,(H,15,18)
InChIKeyUEPYENASMGINRC-UHFFFAOYSA-N
XLogP3.26
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3-chloro-2-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 43411021
4-bromo-N-(5-chloro-2-methyl-4-nitrophenyl)-1-methylpyrrole-2-carboxamide
CID 104668257
4-bromo-1-methyl-N-(4-methyl-3-nitrophenyl)pyrrole-2-carboxamide
CID 43411085
4-bromo-N-(2-bromo-4-nitrophenyl)-1-methylpyrrole-2-carboxamide
CID 60955681
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
4-bromo-N-(3-chloro-2-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 43411034
5-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 1245199
2-bromo-4-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 18197993
3-bromo-4-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 103841663
5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
CID 115297130
4-bromo-N-[2-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60954936

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide (CID 60698474) is 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide is Cc1c(NC(=O)c2cc(Br)cn2C)cccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide?
The InChIKey is UEPYENASMGINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-10(4-3-5-11(8)17(19)20)15-13(18)12-6-9(14)7-16(12)2/h3-7H,1-2H3,(H,15,18).
What are the key properties of 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide?
4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(2-methyl-3-nitrophenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 60698474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).