3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide

C6H5BrClNO2 — CID 131247786

IUPAC3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide
SMILESO=C(C#CBr)NOC/C=C/Cl
InChIInChI=1S/C6H5BrClNO2/c7-3-2-6(10)9-11-5-1-4-8/h1,4H,5H2,(H,9,10)/b4-1+
InChIKeyYCJKAOBJPRXRSX-DAFODLJHSA-N
MW238.47 g/mol
LogP1.14
Rot. Bonds3

About 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide

3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide (PubChem CID 131247786) has the molecular formula C6H5BrClNO2 and a molecular weight of 238.47 g/mol. Its IUPAC name is 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide
PubChem CID131247786
Molecular FormulaC6H5BrClNO2
Molecular Weight238.47 g/mol
Exact Mass236.92
IUPAC Name3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide
SMILESO=C(C#CBr)NOC/C=C/Cl
InChIInChI=1S/C6H5BrClNO2/c7-3-2-6(10)9-11-5-1-4-8/h1,4H,5H2,(H,9,10)/b4-1+
InChIKeyYCJKAOBJPRXRSX-DAFODLJHSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-chloroprop-2-enoxy]acetamide
CID 10888077
[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
methyl 5-chloro-2-methylpent-4-enoate
CID 123627681
methyl 2-(3-bromoprop-2-ynoylamino)acetate
CID 131177075
O-[(Z)-3-chloroprop-2-enyl]hydroxylamine
CID 13282637
N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine
CID 57046392
3-bromo-N-(2-bromoprop-2-enyl)prop-2-ynamide
CID 130665491
3-bromo-N-(4-hydroxybutyl)prop-2-ynamide
CID 131208647
buta-1,2-dienyl 4-chlorobut-3-enoate
CID 173332131
[(E)-3-chloroprop-2-enyl] formate
CID 19841665
N-[(E)-3-chloroprop-2-enoxy]butan-1-amine
CID 174258443
N-(2-methylpropoxy)but-2-ynamide
CID 107989472

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide (CID 131247786) is 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide is O=C(C#CBr)NOC/C=C/Cl.
What is the InChIKey of 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide?
The InChIKey is YCJKAOBJPRXRSX-DAFODLJHSA-N. The full InChI is InChI=1S/C6H5BrClNO2/c7-3-2-6(10)9-11-5-1-4-8/h1,4H,5H2,(H,9,10)/b4-1+.
What are the key properties of 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide?
3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide has a molecular weight of 238.47 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide is sourced from PubChem (CID 131247786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).