methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate

C11H9Br2ClO4 — CID 66612013

IUPACmethyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(C(Br)Br)cc1OC(C)=O
InChIInChI=1S/C11H9Br2ClO4/c1-5(15)18-9-4-6(10(12)13)8(14)3-7(9)11(16)17-2/h3-4,10H,1-2H3
InChIKeyWYCRHJHJGVSIIC-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.84
Rot. Bonds3

About methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate

methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate (PubChem CID 66612013) has the molecular formula C11H9Br2ClO4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate
PubChem CID66612013
Molecular FormulaC11H9Br2ClO4
Molecular Weight400.45 g/mol
Exact Mass397.86
IUPAC Namemethyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(C(Br)Br)cc1OC(C)=O
InChIInChI=1S/C11H9Br2ClO4/c1-5(15)18-9-4-6(10(12)13)8(14)3-7(9)11(16)17-2/h3-4,10H,1-2H3
InChIKeyWYCRHJHJGVSIIC-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid
CID 54279544

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate?
The IUPAC name of methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate (CID 66612013) is methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate is COC(=O)c1cc(Cl)c(C(Br)Br)cc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate?
The InChIKey is WYCRHJHJGVSIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2ClO4/c1-5(15)18-9-4-6(10(12)13)8(14)3-7(9)11(16)17-2/h3-4,10H,1-2H3.
What are the key properties of methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate?
methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate has a molecular weight of 400.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate is sourced from PubChem (CID 66612013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).