methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate

C14H15BrO2 — CID 19090689

IUPACmethyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(c2ccc(CBr)cc2)CC=CC1
InChIInChI=1S/C14H15BrO2/c1-17-13(16)14(8-2-3-9-14)12-6-4-11(10-15)5-7-12/h2-7H,8-10H2,1H3
InChIKeyHJDSQCWOGVIQKL-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.34
Rot. Bonds3

About methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate

methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate (PubChem CID 19090689) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate
PubChem CID19090689
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Namemethyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(c2ccc(CBr)cc2)CC=CC1
InChIInChI=1S/C14H15BrO2/c1-17-13(16)14(8-2-3-9-14)12-6-4-11(10-15)5-7-12/h2-7H,8-10H2,1H3
InChIKeyHJDSQCWOGVIQKL-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-fluoro-3-methoxyphenyl)cyclopent-3-ene-1-carboxylate
CID 57280044
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
methyl 3-(4-chlorophenyl)-2,4-dihydropyran-3-carboxylate
CID 132502453
methyl 3-phenyl-2,4-dihydropyran-3-carboxylate
CID 132502449
methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 59114335
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate
CID 156541655
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
1-(bromomethyl)-4-(1-fluorocyclopropyl)benzene
CID 165403155
methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
CID 169447954
CID 89411850
CID 89411850
N-[[4-(bromomethyl)phenyl]methyl]-2-(1-methoxycyclobutyl)acetamide
CID 107233900

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate (CID 19090689) is methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate is COC(=O)C1(c2ccc(CBr)cc2)CC=CC1.
What is the InChIKey of methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is HJDSQCWOGVIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-17-13(16)14(8-2-3-9-14)12-6-4-11(10-15)5-7-12/h2-7H,8-10H2,1H3.
What are the key properties of methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate?
methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 295.18 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 19090689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).