methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

C11H7Cl2NO2 — CID 709862

IUPACmethyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2NO2/c1-16-11(15)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3/b8-4+
InChIKeyCZSNOTKMRQXBIQ-XBXARRHUSA-N
MW256.09 g/mol
LogP3.07
Rot. Bonds2

About methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 709862) has the molecular formula C11H7Cl2NO2 and a molecular weight of 256.09 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID709862
Molecular FormulaC11H7Cl2NO2
Molecular Weight256.09 g/mol
Exact Mass254.99
IUPAC Namemethyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2NO2/c1-16-11(15)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3/b8-4+
InChIKeyCZSNOTKMRQXBIQ-XBXARRHUSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate (CID 709862) is methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is CZSNOTKMRQXBIQ-XBXARRHUSA-N. The full InChI is InChI=1S/C11H7Cl2NO2/c1-16-11(15)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3/b8-4+.
What are the key properties of methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 256.09 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 709862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).