4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide

C7H6BrClN2O2 — CID 28893206

IUPAC4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
SMILESO=C(CCl)NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C7H6BrClN2O2/c8-4-1-5(10-3-4)7(13)11-6(12)2-9/h1,3,10H,2H2,(H,11,12,13)
InChIKeyLBYVNEHXLYGXSH-UHFFFAOYSA-N
MW265.49 g/mol
LogP1.27
Rot. Bonds2

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

4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide (PubChem CID 28893206) has the molecular formula C7H6BrClN2O2 and a molecular weight of 265.49 g/mol. Its IUPAC name is 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
PubChem CID28893206
Molecular FormulaC7H6BrClN2O2
Molecular Weight265.49 g/mol
Exact Mass263.93
IUPAC Name4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
SMILESO=C(CCl)NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C7H6BrClN2O2/c8-4-1-5(10-3-4)7(13)11-6(12)2-9/h1,3,10H,2H2,(H,11,12,13)
InChIKeyLBYVNEHXLYGXSH-UHFFFAOYSA-N
XLogP1.27
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505
4-bromo-N-[3-(methylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47356127
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide
CID 130614550
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
CID 102470068
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
4-bromo-N-(2,4,5-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410594
4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide (CID 28893206) is 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide is O=C(CCl)NC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide?
The InChIKey is LBYVNEHXLYGXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClN2O2/c8-4-1-5(10-3-4)7(13)11-6(12)2-9/h1,3,10H,2H2,(H,11,12,13).
What are the key properties of 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide has a molecular weight of 265.49 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 28893206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).