methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate

C12H13Cl2NO2 — CID 68542661

IUPACmethyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate
SMILESCC/C(=C/C(=O)OC)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c1-3-10(7-12(16)17-2)15-11-5-8(13)4-9(14)6-11/h4-7,15H,3H2,1-2H3/b10-7-
InChIKeyLPRDTVDQUIGSIG-YFHOEESVSA-N
MW274.15 g/mol
LogP3.87
Rot. Bonds4

About methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate

methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate (PubChem CID 68542661) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate
PubChem CID68542661
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate
SMILESCC/C(=C/C(=O)OC)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c1-3-10(7-12(16)17-2)15-11-5-8(13)4-9(14)6-11/h4-7,15H,3H2,1-2H3/b10-7-
InChIKeyLPRDTVDQUIGSIG-YFHOEESVSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.87
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

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
diethyl 3-(3-chloroanilino)pent-2-enedioate
CID 66657591
N-(3-chloro-5-formylphenyl)propanamide
CID 71813664
1-(3-chloro-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175721828
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
N-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 3482890
1-N-(3,5-dichlorophenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130600
(2S,3S)-2-amino-N-(3,5-dichlorophenyl)-3-methylpentanamide
CID 42314535
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
CID 168570328
methyl 2-(3,5-dichloroanilino)acetate
CID 28576225

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate?
The IUPAC name of methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate (CID 68542661) is methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate is CC/C(=C/C(=O)OC)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate?
The InChIKey is LPRDTVDQUIGSIG-YFHOEESVSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-3-10(7-12(16)17-2)15-11-5-8(13)4-9(14)6-11/h4-7,15H,3H2,1-2H3/b10-7-.
What are the key properties of methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate?
methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate has a molecular weight of 274.15 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,5-dichloroanilino)pent-2-enoate is sourced from PubChem (CID 68542661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).