methyl 3-chloro-4-(dibromomethyl)benzoate

C9H7Br2ClO2 — CID 68731754

IUPACmethyl 3-chloro-4-(dibromomethyl)benzoate
SMILESCOC(=O)c1ccc(C(Br)Br)c(Cl)c1
InChIInChI=1S/C9H7Br2ClO2/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,8H,1H3
InChIKeyHGXJFPKSHSSZRY-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.91
Rot. Bonds2

About methyl 3-chloro-4-(dibromomethyl)benzoate

methyl 3-chloro-4-(dibromomethyl)benzoate (PubChem CID 68731754) has the molecular formula C9H7Br2ClO2 and a molecular weight of 342.41 g/mol. Its IUPAC name is methyl 3-chloro-4-(dibromomethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(dibromomethyl)benzoate
PubChem CID68731754
Molecular FormulaC9H7Br2ClO2
Molecular Weight342.41 g/mol
Exact Mass339.85
IUPAC Namemethyl 3-chloro-4-(dibromomethyl)benzoate
SMILESCOC(=O)c1ccc(C(Br)Br)c(Cl)c1
InChIInChI=1S/C9H7Br2ClO2/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,8H,1H3
InChIKeyHGXJFPKSHSSZRY-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 3-chloro-4-ethenylbenzoate
CID 21360560
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
CID 152656748
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(dibromomethyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(dibromomethyl)benzoate (CID 68731754) is methyl 3-chloro-4-(dibromomethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(dibromomethyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(dibromomethyl)benzoate is COC(=O)c1ccc(C(Br)Br)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(dibromomethyl)benzoate?
The InChIKey is HGXJFPKSHSSZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2ClO2/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,8H,1H3.
What are the key properties of methyl 3-chloro-4-(dibromomethyl)benzoate?
methyl 3-chloro-4-(dibromomethyl)benzoate has a molecular weight of 342.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(dibromomethyl)benzoate is sourced from PubChem (CID 68731754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).