1-bromo-3-methylbenzene;ethyl acetate;methyl acetate

C14H21BrO4 — CID 143576844

IUPAC1-bromo-3-methylbenzene;ethyl acetate;methyl acetate
SMILESCCOC(C)=O.COC(C)=O.Cc1cccc(Br)c1
InChIInChI=1S/C7H7Br.C4H8O2.C3H6O2/c1-6-3-2-4-7(8)5-6;1-3-6-4(2)5;1-3(4)5-2/h2-5H,1H3;3H2,1-2H3;1-2H3
InChIKeyZJPHIBBMTSMXBU-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.51
Rot. Bonds1

About 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate

1-bromo-3-methylbenzene;ethyl acetate;methyl acetate (PubChem CID 143576844) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;ethyl acetate;methyl acetate
PubChem CID143576844
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name1-bromo-3-methylbenzene;ethyl acetate;methyl acetate
SMILESCCOC(C)=O.COC(C)=O.Cc1cccc(Br)c1
InChIInChI=1S/C7H7Br.C4H8O2.C3H6O2/c1-6-3-2-4-7(8)5-6;1-3-6-4(2)5;1-3(4)5-2/h2-5H,1H3;3H2,1-2H3;1-2H3
InChIKeyZJPHIBBMTSMXBU-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-methylbenzene;ethane;formaldehyde;propanamide
CID 144706415
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
2-aminoacetic acid;1-bromo-3-methylbenzene;ethane
CID 143297174
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
benzene-1,3-diol;ethyl acetate
CID 175540003
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221
1-bromonaphthalene;ethyl acetate
CID 174701455
N,N-diethylethanamine;ethyl acetate;toluene
CID 18540426
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate?
The IUPAC name of 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate (CID 143576844) is 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate.
What is the SMILES notation for 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate?
The canonical SMILES for 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate is CCOC(C)=O.COC(C)=O.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate?
The InChIKey is ZJPHIBBMTSMXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.C4H8O2.C3H6O2/c1-6-3-2-4-7(8)5-6;1-3-6-4(2)5;1-3(4)5-2/h2-5H,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate?
1-bromo-3-methylbenzene;ethyl acetate;methyl acetate has a molecular weight of 333.22 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;ethyl acetate;methyl acetate is sourced from PubChem (CID 143576844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).