methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate

C5H4Br2Cl2O2 — CID 139704866

IUPACmethyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Br)Br)C(Cl)Cl
InChIInChI=1S/C5H4Br2Cl2O2/c1-11-5(10)2(3(6)7)4(8)9/h4H,1H3
InChIKeyWDIRCKMSNPDNIU-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.96
Rot. Bonds2

About methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate

methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate (PubChem CID 139704866) has the molecular formula C5H4Br2Cl2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
PubChem CID139704866
Molecular FormulaC5H4Br2Cl2O2
Molecular Weight326.80 g/mol
Exact Mass323.80
IUPAC Namemethyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Br)Br)C(Cl)Cl
InChIInChI=1S/C5H4Br2Cl2O2/c1-11-5(10)2(3(6)7)4(8)9/h4H,1H3
InChIKeyWDIRCKMSNPDNIU-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
2-chloropropane;methyl acetate
CID 157293612
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 150262528
dimethyl oxalate
CID 11120
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
CID 174611487
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
CID 15877222
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067
1,1-dichloropropan-2-one
CID 10567
dimethyl oxalate;hydrochloride
CID 172754902
methyl 3-amino-2-propan-2-ylidenepentanoate
CID 141382793

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate (CID 139704866) is methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate is COC(=O)C(=C(Br)Br)C(Cl)Cl.
What is the InChIKey of methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate?
The InChIKey is WDIRCKMSNPDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2Cl2O2/c1-11-5(10)2(3(6)7)4(8)9/h4H,1H3.
What are the key properties of methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate?
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate has a molecular weight of 326.80 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate is sourced from PubChem (CID 139704866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).