[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate

C6H7BrCl2O2 — CID 134988447

IUPAC[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate
SMILESC/C(Cl)=C(\Br)OC(=O)C(C)Cl
InChIInChI=1S/C6H7BrCl2O2/c1-3(8)5(7)11-6(10)4(2)9/h4H,1-2H3/b5-3-
InChIKeyJWBCVKLZPKRYIX-HYXAFXHYSA-N
MW261.93 g/mol
LogP2.98
Rot. Bonds2

About [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate

[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate (PubChem CID 134988447) has the molecular formula C6H7BrCl2O2 and a molecular weight of 261.93 g/mol. Its IUPAC name is [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate.

Molecular Properties

Compound Name[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate
PubChem CID134988447
Molecular FormulaC6H7BrCl2O2
Molecular Weight261.93 g/mol
Exact Mass259.90
IUPAC Name[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate
SMILESC/C(Cl)=C(\Br)OC(=O)C(C)Cl
InChIInChI=1S/C6H7BrCl2O2/c1-3(8)5(7)11-6(10)4(2)9/h4H,1-2H3/b5-3-
InChIKeyJWBCVKLZPKRYIX-HYXAFXHYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.93
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
CID 102279540
methyl 2-chloropropanoate;stannane
CID 173428193
bis(3-bromobutan-2-one);bis(3-chlorobutan-2-one)
CID 159251456
2-chloropropanoyl 5-amino-4-oxopentanoate
CID 175073903
5-(2-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 173221396
propyl (2S)-2-chloropropanoate
CID 40565872
2-chloropropane;methyl acetate
CID 157293612
1,1,1-trichloropropan-2-yl 2-chloropropanoate
CID 12613756
butan-2-yl 2-chloropropanoate
CID 519977
1,1-dichloroethane;urea
CID 158856998
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234

Frequently Asked Questions

What is the IUPAC name of [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate?
The IUPAC name of [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate (CID 134988447) is [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate.
What is the SMILES notation for [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate?
The canonical SMILES for [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate is C/C(Cl)=C(\Br)OC(=O)C(C)Cl.
What is the InChIKey of [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate?
The InChIKey is JWBCVKLZPKRYIX-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H7BrCl2O2/c1-3(8)5(7)11-6(10)4(2)9/h4H,1-2H3/b5-3-.
What are the key properties of [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate?
[(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate has a molecular weight of 261.93 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-bromo-2-chloroprop-1-enyl] 2-chloropropanoate is sourced from PubChem (CID 134988447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).