ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate

C13H13BrN2O2 — CID 107791389

IUPACethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(C#N)cc1Br)C(=O)OCC
InChIInChI=1S/C13H13BrN2O2/c1-3-18-13(17)9(2)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,16H,2-3,8H2,1H3
InChIKeyQIKJUUVMWLRSCN-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate

ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate (PubChem CID 107791389) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
PubChem CID107791389
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Nameethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(C#N)cc1Br)C(=O)OCC
InChIInChI=1S/C13H13BrN2O2/c1-3-18-13(17)9(2)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,16H,2-3,8H2,1H3
InChIKeyQIKJUUVMWLRSCN-UHFFFAOYSA-N
XLogP2.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
CID 107791384
2-(2-bromo-4-cyanoanilino)-N-ethyl-N-methylacetamide
CID 104925790
(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid
CID 70223425
ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
CID 107791312
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453
2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107789738
2-(2-bromo-4-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 107789712
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate (CID 107791389) is ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate is C=C(CNc1ccc(C#N)cc1Br)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate?
The InChIKey is QIKJUUVMWLRSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-18-13(17)9(2)8-16-12-5-4-10(7-15)6-11(12)14/h4-6,16H,2-3,8H2,1H3.
What are the key properties of ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate?
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate has a molecular weight of 309.16 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate is sourced from PubChem (CID 107791389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).