methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate

C11H9Cl2NO3 — CID 851804

IUPACmethyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO3/c1-17-11(16)5-4-10(15)14-7-2-3-8(12)9(13)6-7/h2-6H,1H3,(H,14,15)/b5-4+
InChIKeyBOYANPPIKWSQRQ-SNAWJCMRSA-N
MW274.10 g/mol
LogP2.66
Rot. Bonds3

About methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate

methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate (PubChem CID 851804) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate
PubChem CID851804
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Namemethyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NO3/c1-17-11(16)5-4-10(15)14-7-2-3-8(12)9(13)6-7/h2-6H,1H3,(H,14,15)/b5-4+
InChIKeyBOYANPPIKWSQRQ-SNAWJCMRSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.66
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

Propanil
CID 4933
methyl N-(3,4-dichlorophenyl)carbamate
CID 15969
3,4-Dichloroacetanilide
CID 16530
Chloranocryl
CID 16560
Crotonic acid, 3-(p-chloroanilino)-, ethyl ester
CID 5907279
Isopropyl 3,4-dichlorocarbanilate
CID 16520
3',4'-Dichloro-2,2-dimethylpropionanilide
CID 138949
[2-(4-chloroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2338802
N-(3,4-dichlorophenyl)butanamide
CID 233646
Ethyl 3-(4-chloroanilino)crotonate
CID 5712337
Butyl N-(3,4-dichlorophenyl)carbamate
CID 1562694
Propyl N-(3,4-dichlorophenyl)carbamate
CID 4612356

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate (CID 851804) is methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
The InChIKey is BOYANPPIKWSQRQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-17-11(16)5-4-10(15)14-7-2-3-8(12)9(13)6-7/h2-6H,1H3,(H,14,15)/b5-4+.
What are the key properties of methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate has a molecular weight of 274.10 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3,4-dichloroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 851804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).