acetyl 4-bromobenzoate

C9H7BrO3 — CID 12637961

IUPACacetyl 4-bromobenzoate
SMILESCC(=O)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3/c1-6(11)13-9(12)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKeyDPHOJIWKODKJRD-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.15
Rot. Bonds1

About acetyl 4-bromobenzoate

acetyl 4-bromobenzoate (PubChem CID 12637961) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is acetyl 4-bromobenzoate.

Molecular Properties

Compound Nameacetyl 4-bromobenzoate
PubChem CID12637961
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Nameacetyl 4-bromobenzoate
SMILESCC(=O)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3/c1-6(11)13-9(12)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKeyDPHOJIWKODKJRD-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(propan-2-ylideneamino) 4-bromobenzoate
CID 708182
CID 162308474
CID 162308474
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
benzene;1-(4-bromophenyl)ethanone
CID 174710467
but-3-enoyl 4-bromobenzoate
CID 102305115
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate
CID 5257955
2,3-bis[(4-bromobenzoyl)oxy]butanedioic acid
CID 10301428
1-(4-bromophenyl)ethanone;butane
CID 69403420
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963

Frequently Asked Questions

What is the IUPAC name of acetyl 4-bromobenzoate?
The IUPAC name of acetyl 4-bromobenzoate (CID 12637961) is acetyl 4-bromobenzoate.
What is the SMILES notation for acetyl 4-bromobenzoate?
The canonical SMILES for acetyl 4-bromobenzoate is CC(=O)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of acetyl 4-bromobenzoate?
The InChIKey is DPHOJIWKODKJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c1-6(11)13-9(12)7-2-4-8(10)5-3-7/h2-5H,1H3.
What are the key properties of acetyl 4-bromobenzoate?
acetyl 4-bromobenzoate has a molecular weight of 243.06 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-bromobenzoate is sourced from PubChem (CID 12637961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).