ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate

C12H13Br2NO2 — CID 107601034

IUPACethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
SMILESC=C(CNc1c(Br)cccc1Br)C(=O)OCC
InChIInChI=1S/C12H13Br2NO2/c1-3-17-12(16)8(2)7-15-11-9(13)5-4-6-10(11)14/h4-6,15H,2-3,7H2,1H3
InChIKeyJKHSMUZDSVIELY-UHFFFAOYSA-N
MW363.05 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate

ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate (PubChem CID 107601034) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
PubChem CID107601034
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Nameethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
SMILESC=C(CNc1c(Br)cccc1Br)C(=O)OCC
InChIInChI=1S/C12H13Br2NO2/c1-3-17-12(16)8(2)7-15-11-9(13)5-4-6-10(11)14/h4-6,15H,2-3,7H2,1H3
InChIKeyJKHSMUZDSVIELY-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
CID 107791312
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
CID 103255006
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
butyl 2-(2,6-dibromoanilino)acetate
CID 107598810
ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate
CID 103233948
2-(2,6-dibromoanilino)-N-propylacetamide
CID 107598911
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate (CID 107601034) is ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate is C=C(CNc1c(Br)cccc1Br)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate?
The InChIKey is JKHSMUZDSVIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c1-3-17-12(16)8(2)7-15-11-9(13)5-4-6-10(11)14/h4-6,15H,2-3,7H2,1H3.
What are the key properties of ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate?
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate has a molecular weight of 363.05 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate is sourced from PubChem (CID 107601034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).