2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate

C11H12BrNO3 — CID 54224709

IUPAC2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate
SMILESO=COCCc1ccc(NC(=O)CBr)cc1
InChIInChI=1S/C11H12BrNO3/c12-7-11(15)13-10-3-1-9(2-4-10)5-6-16-8-14/h1-4,8H,5-7H2,(H,13,15)
InChIKeyQFASTYIZKBDYRG-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.74
Rot. Bonds6

About 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate

2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate (PubChem CID 54224709) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate.

Molecular Properties

Compound Name2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate
PubChem CID54224709
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate
SMILESO=COCCc1ccc(NC(=O)CBr)cc1
InChIInChI=1S/C11H12BrNO3/c12-7-11(15)13-10-3-1-9(2-4-10)5-6-16-8-14/h1-4,8H,5-7H2,(H,13,15)
InChIKeyQFASTYIZKBDYRG-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(butanoylamino)phenyl]ethyl formate
CID 87851880
2-bromo-N-[4-(hydroxymethyl)phenyl]acetamide
CID 23625045
[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
CID 18543497
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
2-bromo-N-[4-[2-[4-[(2-bromoacetyl)amino]phenyl]propan-2-yl]phenyl]acetamide
CID 153321957
3-bromo-N-[4-(2-phenylethyl)phenyl]propanamide
CID 71583388
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
2-bromo-N-(4-prop-2-enoxyphenyl)acetamide
CID 23624716
3-bromo-N-[4-[[4-(3-bromopropanoylamino)phenyl]methyl]phenyl]propanamide
CID 139955588
2-bromo-N-[4-[2-(methylamino)propyl]phenyl]acetamide
CID 163584070
2-bromo-N-[6-[(2-bromoacetyl)amino]naphthalen-2-yl]acetamide
CID 146415877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate?
The IUPAC name of 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate (CID 54224709) is 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate.
What is the SMILES notation for 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate?
The canonical SMILES for 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate is O=COCCc1ccc(NC(=O)CBr)cc1.
What is the InChIKey of 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate?
The InChIKey is QFASTYIZKBDYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-7-11(15)13-10-3-1-9(2-4-10)5-6-16-8-14/h1-4,8H,5-7H2,(H,13,15).
What are the key properties of 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate?
2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate has a molecular weight of 286.13 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate is sourced from PubChem (CID 54224709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).