N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide

C13H12BrN3O3 — CID 81004332

IUPACN-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCCc1cc(Br)ccc1NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12BrN3O3/c1-2-8-5-9(14)3-4-11(8)16-13(18)12-6-10(7-15-12)17(19)20/h3-7,15H,2H2,1H3,(H,16,18)
InChIKeyXGTVSUJKRJEDSD-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.50
Rot. Bonds4

About N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide

N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 81004332) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID81004332
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCCc1cc(Br)ccc1NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H12BrN3O3/c1-2-8-5-9(14)3-4-11(8)16-13(18)12-6-10(7-15-12)17(19)20/h3-7,15H,2H2,1H3,(H,16,18)
InChIKeyXGTVSUJKRJEDSD-UHFFFAOYSA-N
XLogP3.50
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(4-bromo-2-ethylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 80999065
N-(2-fluoro-4-hydroxyphenyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 64786494
N-(4-bromo-2-ethylphenyl)-2H-triazole-4-carboxamide
CID 81003417
N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114310158
N-(4-bromo-2-ethylphenyl)-2,3-dihydroxybenzamide
CID 114343713
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
N-[5-bromo-2-(ethylamino)phenyl]-4-cyano-1H-pyrrole-2-carboxamide
CID 75448858
N-(4-bromo-2-ethylphenyl)-3-hydroxy-4-iodobenzamide
CID 104629754
N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 60674521
N-[4-(2-chloroethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114299117
N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 50739996
N-(4-bromo-2-ethylphenyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642974

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide (CID 81004332) is N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide is CCc1cc(Br)ccc1NC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is XGTVSUJKRJEDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-2-8-5-9(14)3-4-11(8)16-13(18)12-6-10(7-15-12)17(19)20/h3-7,15H,2H2,1H3,(H,16,18).
What are the key properties of N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 81004332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).