(5-bromo-2-chloro-4-methylphenyl)methyl acetate

C10H10BrClO2 — CID 89492645

IUPAC(5-bromo-2-chloro-4-methylphenyl)methyl acetate
SMILESCC(=O)OCc1cc(Br)c(C)cc1Cl
InChIInChI=1S/C10H10BrClO2/c1-6-3-10(12)8(4-9(6)11)5-14-7(2)13/h3-4H,5H2,1-2H3
InChIKeyNUINBCYYKAYPKD-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.47
Rot. Bonds2

About (5-bromo-2-chloro-4-methylphenyl)methyl acetate

(5-bromo-2-chloro-4-methylphenyl)methyl acetate (PubChem CID 89492645) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is (5-bromo-2-chloro-4-methylphenyl)methyl acetate.

Molecular Properties

Compound Name(5-bromo-2-chloro-4-methylphenyl)methyl acetate
PubChem CID89492645
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name(5-bromo-2-chloro-4-methylphenyl)methyl acetate
SMILESCC(=O)OCc1cc(Br)c(C)cc1Cl
InChIInChI=1S/C10H10BrClO2/c1-6-3-10(12)8(4-9(6)11)5-14-7(2)13/h3-4H,5H2,1-2H3
InChIKeyNUINBCYYKAYPKD-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chloro-4-methylphenyl)methyl acetate?
The IUPAC name of (5-bromo-2-chloro-4-methylphenyl)methyl acetate (CID 89492645) is (5-bromo-2-chloro-4-methylphenyl)methyl acetate.
What is the SMILES notation for (5-bromo-2-chloro-4-methylphenyl)methyl acetate?
The canonical SMILES for (5-bromo-2-chloro-4-methylphenyl)methyl acetate is CC(=O)OCc1cc(Br)c(C)cc1Cl.
What is the InChIKey of (5-bromo-2-chloro-4-methylphenyl)methyl acetate?
The InChIKey is NUINBCYYKAYPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6-3-10(12)8(4-9(6)11)5-14-7(2)13/h3-4H,5H2,1-2H3.
What are the key properties of (5-bromo-2-chloro-4-methylphenyl)methyl acetate?
(5-bromo-2-chloro-4-methylphenyl)methyl acetate has a molecular weight of 277.55 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-4-methylphenyl)methyl acetate is sourced from PubChem (CID 89492645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).