[4-[(2-bromoacetyl)amino]phenyl]carbamic acid

C9H9BrN2O3 — CID 18543497

IUPAC[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(NC(=O)CBr)cc1
InChIInChI=1S/C9H9BrN2O3/c10-5-8(13)11-6-1-3-7(4-2-6)12-9(14)15/h1-4,12H,5H2,(H,11,13)(H,14,15)
InChIKeyLEFUEENRKGGVBS-UHFFFAOYSA-N
MW273.09 g/mol
LogP2.11
Rot. Bonds3

About [4-[(2-bromoacetyl)amino]phenyl]carbamic acid

[4-[(2-bromoacetyl)amino]phenyl]carbamic acid (PubChem CID 18543497) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is [4-[(2-bromoacetyl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
PubChem CID18543497
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(NC(=O)CBr)cc1
InChIInChI=1S/C9H9BrN2O3/c10-5-8(13)11-6-1-3-7(4-2-6)12-9(14)15/h1-4,12H,5H2,(H,11,13)(H,14,15)
InChIKeyLEFUEENRKGGVBS-UHFFFAOYSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
2-bromo-N-[4-(hydroxymethyl)phenyl]acetamide
CID 23625045
2-bromo-N-phenylacetamide;cyclopropane
CID 174384645
2-bromo-N-[6-[(2-bromoacetyl)amino]naphthalen-2-yl]acetamide
CID 146415877
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
2-bromo-N-[4-[2-[4-[(2-bromoacetyl)amino]phenyl]propan-2-yl]phenyl]acetamide
CID 153321957
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392
2-bromo-N-[4-(ethylsulfonylamino)phenyl]acetamide
CID 63679707
2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
4-bromo-N-(4-methylphenyl)-3-oxobutanamide
CID 15567330

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromoacetyl)amino]phenyl]carbamic acid?
The IUPAC name of [4-[(2-bromoacetyl)amino]phenyl]carbamic acid (CID 18543497) is [4-[(2-bromoacetyl)amino]phenyl]carbamic acid.
What is the SMILES notation for [4-[(2-bromoacetyl)amino]phenyl]carbamic acid?
The canonical SMILES for [4-[(2-bromoacetyl)amino]phenyl]carbamic acid is O=C(O)Nc1ccc(NC(=O)CBr)cc1.
What is the InChIKey of [4-[(2-bromoacetyl)amino]phenyl]carbamic acid?
The InChIKey is LEFUEENRKGGVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-5-8(13)11-6-1-3-7(4-2-6)12-9(14)15/h1-4,12H,5H2,(H,11,13)(H,14,15).
What are the key properties of [4-[(2-bromoacetyl)amino]phenyl]carbamic acid?
[4-[(2-bromoacetyl)amino]phenyl]carbamic acid has a molecular weight of 273.09 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromoacetyl)amino]phenyl]carbamic acid is sourced from PubChem (CID 18543497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).