ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate

C12H12BrCl2NO2 — CID 107791312

IUPACethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(Br)c(Cl)c1Cl)C(=O)OCC
InChIInChI=1S/C12H12BrCl2NO2/c1-3-18-12(17)7(2)6-16-9-5-4-8(13)10(14)11(9)15/h4-5,16H,2-3,6H2,1H3
InChIKeyZLOCENFMBXZKFV-UHFFFAOYSA-N
MW353.04 g/mol
LogP4.29
Rot. Bonds5

About ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate

ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate (PubChem CID 107791312) has the molecular formula C12H12BrCl2NO2 and a molecular weight of 353.04 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
PubChem CID107791312
Molecular FormulaC12H12BrCl2NO2
Molecular Weight353.04 g/mol
Exact Mass350.94
IUPAC Nameethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(Br)c(Cl)c1Cl)C(=O)OCC
InChIInChI=1S/C12H12BrCl2NO2/c1-3-18-12(17)7(2)6-16-9-5-4-8(13)10(14)11(9)15/h4-5,16H,2-3,6H2,1H3
InChIKeyZLOCENFMBXZKFV-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.04
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 103231328
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
N-(4-bromo-2,3-dichlorophenyl)-2-(methylamino)acetamide
CID 107790226
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide
CID 113429963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate (CID 107791312) is ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate is C=C(CNc1ccc(Br)c(Cl)c1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate?
The InChIKey is ZLOCENFMBXZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO2/c1-3-18-12(17)7(2)6-16-9-5-4-8(13)10(14)11(9)15/h4-5,16H,2-3,6H2,1H3.
What are the key properties of ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate?
ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate has a molecular weight of 353.04 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate is sourced from PubChem (CID 107791312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).