methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

C11H8ClNO2 — CID 709828

IUPACmethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+
InChIKeyMBUUIEJTXSMODJ-RMKNXTFCSA-N
MW221.64 g/mol
LogP2.42
Rot. Bonds2

About methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate (PubChem CID 709828) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
PubChem CID709828
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Namemethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccccc1Cl
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+
InChIKeyMBUUIEJTXSMODJ-RMKNXTFCSA-N
XLogP2.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.42
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)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate (CID 709828) is methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1ccccc1Cl.
What is the InChIKey of methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is MBUUIEJTXSMODJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+.
What are the key properties of methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 221.64 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 709828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).