bromobenzene;methyl benzoate

C14H13BrO2 — CID 175243928

IUPACbromobenzene;methyl benzoate
SMILESBrc1ccccc1.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C6H5Br/c1-10-8(9)7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h2-6H,1H3;1-5H
InChIKeyALLAKKNPDBHILO-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.92
Rot. Bonds1

About bromobenzene;methyl benzoate

bromobenzene;methyl benzoate (PubChem CID 175243928) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is bromobenzene;methyl benzoate.

Molecular Properties

Compound Namebromobenzene;methyl benzoate
PubChem CID175243928
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Namebromobenzene;methyl benzoate
SMILESBrc1ccccc1.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C6H5Br/c1-10-8(9)7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h2-6H,1H3;1-5H
InChIKeyALLAKKNPDBHILO-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate azide
CID 161139797
methyl benzoate;pentane
CID 142510193
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl benzoate;propane-1,2,3-triol
CID 141209730
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
methyl benzoate;undecan-6-one
CID 174958584
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of bromobenzene;methyl benzoate?
The IUPAC name of bromobenzene;methyl benzoate (CID 175243928) is bromobenzene;methyl benzoate.
What is the SMILES notation for bromobenzene;methyl benzoate?
The canonical SMILES for bromobenzene;methyl benzoate is Brc1ccccc1.COC(=O)c1ccccc1.
What is the InChIKey of bromobenzene;methyl benzoate?
The InChIKey is ALLAKKNPDBHILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H5Br/c1-10-8(9)7-5-3-2-4-6-7;7-6-4-2-1-3-5-6/h2-6H,1H3;1-5H.
What are the key properties of bromobenzene;methyl benzoate?
bromobenzene;methyl benzoate has a molecular weight of 293.16 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;methyl benzoate is sourced from PubChem (CID 175243928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).