ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate

C13H13BrO2 — CID 125464204

IUPACethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCc2c(Br)cccc21
InChIInChI=1S/C13H13BrO2/c1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14/h3-5,8H,2,6-7H2,1H3/b9-8+
InChIKeyVAWSQRDAHNWYMQ-CMDGGOBGSA-N
MW281.15 g/mol
LogP3.34
Rot. Bonds2

About ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate

ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate (PubChem CID 125464204) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
PubChem CID125464204
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Nameethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCc2c(Br)cccc21
InChIInChI=1S/C13H13BrO2/c1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14/h3-5,8H,2,6-7H2,1H3/b9-8+
InChIKeyVAWSQRDAHNWYMQ-CMDGGOBGSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl 2-(4,5-difluoro-2,3-dihydroinden-1-ylidene)acetate
CID 66997837
ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate
CID 146584592
ethyl 2-(2H-acenaphthylen-1-ylidene)acetate
CID 70179131
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid
CID 22724617
4-bromo-2,3-dihydroinden-1-one;methanamine
CID 174616015
ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
CID 135076180
ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate
CID 91506031
ethyl (2Z)-2-(1-methyl-6,7-dihydro-5H-indol-4-ylidene)acetate
CID 69074858
ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate
CID 102205950

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate (CID 125464204) is ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate is CCOC(=O)/C=C1\CCc2c(Br)cccc21.
What is the InChIKey of ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate?
The InChIKey is VAWSQRDAHNWYMQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14/h3-5,8H,2,6-7H2,1H3/b9-8+.
What are the key properties of ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate?
ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate has a molecular weight of 281.15 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate is sourced from PubChem (CID 125464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).