1-bromopropyl carbonochloridate

C4H6BrClO2 — CID 150175493

IUPAC1-bromopropyl carbonochloridate
SMILESCCC(Br)OC(=O)Cl
InChIInChI=1S/C4H6BrClO2/c1-2-3(5)8-4(6)7/h3H,2H2,1H3
InChIKeyFKIBFUYAFYNUEZ-UHFFFAOYSA-N
MW201.45 g/mol
LogP2.49
Rot. Bonds2

About 1-bromopropyl carbonochloridate

1-bromopropyl carbonochloridate (PubChem CID 150175493) has the molecular formula C4H6BrClO2 and a molecular weight of 201.45 g/mol. Its IUPAC name is 1-bromopropyl carbonochloridate.

Molecular Properties

Compound Name1-bromopropyl carbonochloridate
PubChem CID150175493
Molecular FormulaC4H6BrClO2
Molecular Weight201.45 g/mol
Exact Mass199.92
IUPAC Name1-bromopropyl carbonochloridate
SMILESCCC(Br)OC(=O)Cl
InChIInChI=1S/C4H6BrClO2/c1-2-3(5)8-4(6)7/h3H,2H2,1H3
InChIKeyFKIBFUYAFYNUEZ-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl carbonochloridate
CID 7917
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
1-bromo-1-(1-bromopropoxy)propane;dichloromethane
CID 174789357
[(4R)-2,2,3,5-tetramethylheptan-4-yl] carbonochloridate
CID 87111896
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
[(2S)-1-ethoxypropan-2-yl] carbonochloridate
CID 124681021
butan-2-yl 3-bromo-4-oxobutanoate
CID 133057451
3-methylbutan-2-yl carbonochloridate
CID 12601448
4-bromohexan-3-one
CID 119097290
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
ethyl (2R)-2-bromopropanoate
CID 7003709
1-bromo-1-ethoxypropane
CID 21478527

Frequently Asked Questions

What is the IUPAC name of 1-bromopropyl carbonochloridate?
The IUPAC name of 1-bromopropyl carbonochloridate (CID 150175493) is 1-bromopropyl carbonochloridate.
What is the SMILES notation for 1-bromopropyl carbonochloridate?
The canonical SMILES for 1-bromopropyl carbonochloridate is CCC(Br)OC(=O)Cl.
What is the InChIKey of 1-bromopropyl carbonochloridate?
The InChIKey is FKIBFUYAFYNUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClO2/c1-2-3(5)8-4(6)7/h3H,2H2,1H3.
What are the key properties of 1-bromopropyl carbonochloridate?
1-bromopropyl carbonochloridate has a molecular weight of 201.45 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropyl carbonochloridate is sourced from PubChem (CID 150175493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).