1-bromo-3-chlorobuta-1,2-diene

C4H4BrCl — CID 56991166

IUPAC1-bromo-3-chlorobuta-1,2-diene
SMILESCC(Cl)=C=CBr
InChIInChI=1S/C4H4BrCl/c1-4(6)2-3-5/h3H,1H3
InChIKeyLISGTRDNVILBPS-UHFFFAOYSA-N
MW167.43 g/mol
LogP2.64
Rot. Bonds

About 1-bromo-3-chlorobuta-1,2-diene

1-bromo-3-chlorobuta-1,2-diene (PubChem CID 56991166) has the molecular formula C4H4BrCl and a molecular weight of 167.43 g/mol. Its IUPAC name is 1-bromo-3-chlorobuta-1,2-diene.

Molecular Properties

Compound Name1-bromo-3-chlorobuta-1,2-diene
PubChem CID56991166
Molecular FormulaC4H4BrCl
Molecular Weight167.43 g/mol
Exact Mass165.92
IUPAC Name1-bromo-3-chlorobuta-1,2-diene
SMILESCC(Cl)=C=CBr
InChIInChI=1S/C4H4BrCl/c1-4(6)2-3-5/h3H,1H3
InChIKeyLISGTRDNVILBPS-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-chlorohexa-1,3,4-triene
CID 123521663
3-bromo-1,1-difluoropropa-1,2-diene
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methyl 3-chlorobuta-1,2-diene-1-sulfinate
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CID 175192206
CID 175192206
1-bromo-2-(113C)methyl(1,3-13C2)prop-1-ene
CID 76973307
(2E,4E)-3-chloro-4-methylhexa-2,4-diene
CID 144881420
6-chloro-3-methylhepta-3,5-dien-2-one
CID 123359720
1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene
CID 88812919
2-chlorobut-2-ene
CID 86072754
2-bromo-1,1-dichloroethene;hydrochloride
CID 174707221
CID 102017539
CID 102017539
(E)-2-bromo-1-chloro-1-ethoxyethene
CID 134873774

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chlorobuta-1,2-diene?
The IUPAC name of 1-bromo-3-chlorobuta-1,2-diene (CID 56991166) is 1-bromo-3-chlorobuta-1,2-diene.
What is the SMILES notation for 1-bromo-3-chlorobuta-1,2-diene?
The canonical SMILES for 1-bromo-3-chlorobuta-1,2-diene is CC(Cl)=C=CBr.
What is the InChIKey of 1-bromo-3-chlorobuta-1,2-diene?
The InChIKey is LISGTRDNVILBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrCl/c1-4(6)2-3-5/h3H,1H3.
What are the key properties of 1-bromo-3-chlorobuta-1,2-diene?
1-bromo-3-chlorobuta-1,2-diene has a molecular weight of 167.43 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chlorobuta-1,2-diene is sourced from PubChem (CID 56991166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).