methyl 4-(2-bromophenyl)pentanoate

C12H15BrO2 — CID 24975080

IUPACmethyl 4-(2-bromophenyl)pentanoate
SMILESCOC(=O)CCC(C)c1ccccc1Br
InChIInChI=1S/C12H15BrO2/c1-9(7-8-12(14)15-2)10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
InChIKeyDRAZYDAVJROSKH-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-(2-bromophenyl)pentanoate

methyl 4-(2-bromophenyl)pentanoate (PubChem CID 24975080) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl 4-(2-bromophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)pentanoate
PubChem CID24975080
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 4-(2-bromophenyl)pentanoate
SMILESCOC(=O)CCC(C)c1ccccc1Br
InChIInChI=1S/C12H15BrO2/c1-9(7-8-12(14)15-2)10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
InChIKeyDRAZYDAVJROSKH-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate
CID 116910322
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
3-(2-bromophenyl)-N-methylbutan-1-amine
CID 83693034
2,8-bis(2-hydroxyphenyl)nonan-5-one
CID 150620616
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
1-bromo-2-heptan-2-ylbenzene
CID 59216916
methyl (4S)-4-(4-sulfanylphenyl)pentanoate
CID 144794590
1-(2-bromophenyl)ethyl propanoate
CID 174661782
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
methyl 5,5-diphenylpentanoate
CID 10923549

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)pentanoate?
The IUPAC name of methyl 4-(2-bromophenyl)pentanoate (CID 24975080) is methyl 4-(2-bromophenyl)pentanoate.
What is the SMILES notation for methyl 4-(2-bromophenyl)pentanoate?
The canonical SMILES for methyl 4-(2-bromophenyl)pentanoate is COC(=O)CCC(C)c1ccccc1Br.
What is the InChIKey of methyl 4-(2-bromophenyl)pentanoate?
The InChIKey is DRAZYDAVJROSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9(7-8-12(14)15-2)10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 4-(2-bromophenyl)pentanoate?
methyl 4-(2-bromophenyl)pentanoate has a molecular weight of 271.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)pentanoate is sourced from PubChem (CID 24975080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).