N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide

C7H8BrClN2O — CID 130614550

IUPACN-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide
SMILESO=C(CCl)NCc1cc(Br)c[nH]1
InChIInChI=1S/C7H8BrClN2O/c8-5-1-6(10-3-5)4-11-7(12)2-9/h1,3,10H,2,4H2,(H,11,12)
InChIKeyPYGNTDMCRXGWIT-UHFFFAOYSA-N
MW251.51 g/mol
LogP1.63
Rot. Bonds3

About N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide

N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide (PubChem CID 130614550) has the molecular formula C7H8BrClN2O and a molecular weight of 251.51 g/mol. Its IUPAC name is N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide
PubChem CID130614550
Molecular FormulaC7H8BrClN2O
Molecular Weight251.51 g/mol
Exact Mass249.95
IUPAC NameN-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide
SMILESO=C(CCl)NCc1cc(Br)c[nH]1
InChIInChI=1S/C7H8BrClN2O/c8-5-1-6(10-3-5)4-11-7(12)2-9/h1,3,10H,2,4H2,(H,11,12)
InChIKeyPYGNTDMCRXGWIT-UHFFFAOYSA-N
XLogP1.63
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-1H-pyrrol-2-yl)methyl]propanamide
CID 130831733
2-amino-N-[(4-bromo-1H-pyrrol-2-yl)methyl]propanamide;hydrochloride
CID 130660319
4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
CID 28893206
N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine
CID 81470828
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
2-chloro-N-[(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]acetamide
CID 130892989
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide
CID 166430893
N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine
CID 81471205
2-chloro-N-[(3,5-dimethylphenyl)methyl]acetamide
CID 12767964
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
N-[(5-bromo-2-hydroxy-3-methylsulfonylphenyl)methyl]-2-chloroacetamide
CID 13210266

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide (CID 130614550) is N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide is O=C(CCl)NCc1cc(Br)c[nH]1.
What is the InChIKey of N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide?
The InChIKey is PYGNTDMCRXGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O/c8-5-1-6(10-3-5)4-11-7(12)2-9/h1,3,10H,2,4H2,(H,11,12).
What are the key properties of N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide?
N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide has a molecular weight of 251.51 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1H-pyrrol-2-yl)methyl]-2-chloroacetamide is sourced from PubChem (CID 130614550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).