ethane;propyl 2-bromobenzoate

C12H17BrO2 — CID 90697369

IUPACethane;propyl 2-bromobenzoate
SMILESCC.CCCOC(=O)c1ccccc1Br
InChIInChI=1S/C10H11BrO2.C2H6/c1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeyNQVHBQDXQWQQMP-UHFFFAOYSA-N
MW273.17 g/mol
LogP4.04
Rot. Bonds3

About ethane;propyl 2-bromobenzoate

ethane;propyl 2-bromobenzoate (PubChem CID 90697369) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is ethane;propyl 2-bromobenzoate.

Molecular Properties

Compound Nameethane;propyl 2-bromobenzoate
PubChem CID90697369
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Nameethane;propyl 2-bromobenzoate
SMILESCC.CCCOC(=O)c1ccccc1Br
InChIInChI=1S/C10H11BrO2.C2H6/c1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeyNQVHBQDXQWQQMP-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
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propyl 2-methylbenzoate
CID 23432654
2-bromobenzoic acid;ethane;propyl 2-bromobenzoate;propyl 2-tritiobenzoate;2-tritiobenzoic acid;tritioboronic acid
CID 159648985
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
propyl 2-bromo-4-chlorobenzoate
CID 103766992
4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid
CID 141440090
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of ethane;propyl 2-bromobenzoate?
The IUPAC name of ethane;propyl 2-bromobenzoate (CID 90697369) is ethane;propyl 2-bromobenzoate.
What is the SMILES notation for ethane;propyl 2-bromobenzoate?
The canonical SMILES for ethane;propyl 2-bromobenzoate is CC.CCCOC(=O)c1ccccc1Br.
What is the InChIKey of ethane;propyl 2-bromobenzoate?
The InChIKey is NQVHBQDXQWQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2.C2H6/c1-2-7-13-10(12)8-5-3-4-6-9(8)11;1-2/h3-6H,2,7H2,1H3;1-2H3.
What are the key properties of ethane;propyl 2-bromobenzoate?
ethane;propyl 2-bromobenzoate has a molecular weight of 273.17 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propyl 2-bromobenzoate is sourced from PubChem (CID 90697369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).