ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate

C11H15BrO2 — CID 142963466

IUPACethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate
SMILESCCOC(=O)C(C)C1=CC=C(Br)CC1
InChIInChI=1S/C11H15BrO2/c1-3-14-11(13)8(2)9-4-6-10(12)7-5-9/h4,6,8H,3,5,7H2,1-2H3
InChIKeyNAOYXYOKNFLNME-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.18
Rot. Bonds3

About ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate

ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate (PubChem CID 142963466) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate
PubChem CID142963466
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Nameethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate
SMILESCCOC(=O)C(C)C1=CC=C(Br)CC1
InChIInChI=1S/C11H15BrO2/c1-3-14-11(13)8(2)9-4-6-10(12)7-5-9/h4,6,8H,3,5,7H2,1-2H3
InChIKeyNAOYXYOKNFLNME-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-(3-amino-5-bromophenyl)propanoate
CID 134632786
ethyl 2-(3-bromo-5-chlorophenyl)propanoate
CID 57458807
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
ethyl 2-(4-oxofuran-2-yl)propanoate
CID 101051849
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
ethyl 2-(3-bromofuran-2-yl)propanoate
CID 101398465
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
CID 162468929
ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate
CID 125480609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate?
The IUPAC name of ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate (CID 142963466) is ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate?
The canonical SMILES for ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate is CCOC(=O)C(C)C1=CC=C(Br)CC1.
What is the InChIKey of ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate?
The InChIKey is NAOYXYOKNFLNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-3-14-11(13)8(2)9-4-6-10(12)7-5-9/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate?
ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate has a molecular weight of 259.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate is sourced from PubChem (CID 142963466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).