methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate

C12H13Cl2NO2 — CID 67990842

IUPACmethyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C12H13Cl2NO2/c1-3-4-7(12(16)17-2)8-5-9(13)10(14)6-11(8)15/h3,5-7H,1,4,15H2,2H3
InChIKeyVWMOZTXWRONILL-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate

methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate (PubChem CID 67990842) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate
PubChem CID67990842
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Namemethyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C12H13Cl2NO2/c1-3-4-7(12(16)17-2)8-5-9(13)10(14)6-11(8)15/h3,5-7H,1,4,15H2,2H3
InChIKeyVWMOZTXWRONILL-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate?
The IUPAC name of methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate (CID 67990842) is methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate?
The canonical SMILES for methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate is C=CCC(C(=O)OC)c1cc(Cl)c(Cl)cc1N.
What is the InChIKey of methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate?
The InChIKey is VWMOZTXWRONILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-3-4-7(12(16)17-2)8-5-9(13)10(14)6-11(8)15/h3,5-7H,1,4,15H2,2H3.
What are the key properties of methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate?
methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate has a molecular weight of 274.15 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate is sourced from PubChem (CID 67990842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).