ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate

C13H15BrClNO2 — CID 67387329

IUPACethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO2/c1-4-18-13(17)11(8-16(2)3)10-6-5-9(14)7-12(10)15/h5-8H,4H2,1-3H3
InChIKeyWKBGCKHPJWEFPH-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.57
Rot. Bonds4

About ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate

ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 67387329) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
PubChem CID67387329
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Nameethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO2/c1-4-18-13(17)11(8-16(2)3)10-6-5-9(14)7-12(10)15/h5-8H,4H2,1-3H3
InChIKeyWKBGCKHPJWEFPH-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
2-(2,4-dibromophenyl)-3-(dimethylamino)prop-2-enamide
CID 174935031
1-(4-bromo-2-chlorophenyl)-2-ethoxyethanone
CID 115782953
ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
CID 72537730
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
N-(1-aminopropan-2-yl)-4-bromo-2-chloro-N-methylbenzamide
CID 119584919
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
CID 137368673
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(2-amino-5-bromophenyl)-2-iminoacetate
CID 142835798
4-bromo-N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzamide
CID 104556236
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate (CID 67387329) is ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)C(=CN(C)C)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is WKBGCKHPJWEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-4-18-13(17)11(8-16(2)3)10-6-5-9(14)7-12(10)15/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate?
ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 332.63 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 67387329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).