pent-1-enyl carbonobromidate

C6H9BrO2 — CID 141324440

IUPACpent-1-enyl carbonobromidate
SMILESCCCC=COC(=O)Br
InChIInChI=1S/C6H9BrO2/c1-2-3-4-5-9-6(7)8/h4-5H,2-3H2,1H3
InChIKeyKTOSDUCZBIQTTR-UHFFFAOYSA-N
MW193.04 g/mol
LogP2.83
Rot. Bonds3

About pent-1-enyl carbonobromidate

pent-1-enyl carbonobromidate (PubChem CID 141324440) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is pent-1-enyl carbonobromidate.

Molecular Properties

Compound Namepent-1-enyl carbonobromidate
PubChem CID141324440
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Namepent-1-enyl carbonobromidate
SMILESCCCC=COC(=O)Br
InChIInChI=1S/C6H9BrO2/c1-2-3-4-5-9-6(7)8/h4-5H,2-3H2,1H3
InChIKeyKTOSDUCZBIQTTR-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pent-1-enyl carbonobromidate 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

(Z)-4-oxo-4-pent-1-enoxybut-2-enoic acid
CID 150808319
pent-1-enyl hexanoate
CID 54364167
4-pent-1-enoxycarbonylbenzoic acid
CID 139900322
aluminum tris(4-oxo-4-pent-1-enoxybutanoate)
CID 158565593
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
hex-1-enyl (Z)-2-methylbut-2-enoate
CID 88637714
[(E)-hexadec-1-enyl] acetate
CID 5376351
hex-1-enyl 2-methylpent-2-enoate
CID 76549265
[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate
CID 134205666
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
dec-1-enyl propanoate
CID 54106013
hex-1-enyl prop-2-enoate
CID 54292849

Frequently Asked Questions

What is the IUPAC name of pent-1-enyl carbonobromidate?
The IUPAC name of pent-1-enyl carbonobromidate (CID 141324440) is pent-1-enyl carbonobromidate.
What is the SMILES notation for pent-1-enyl carbonobromidate?
The canonical SMILES for pent-1-enyl carbonobromidate is CCCC=COC(=O)Br.
What is the InChIKey of pent-1-enyl carbonobromidate?
The InChIKey is KTOSDUCZBIQTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-2-3-4-5-9-6(7)8/h4-5H,2-3H2,1H3.
What are the key properties of pent-1-enyl carbonobromidate?
pent-1-enyl carbonobromidate has a molecular weight of 193.04 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-enyl carbonobromidate is sourced from PubChem (CID 141324440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).