methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate

C11H10ClNO2 — CID 11543119

IUPACmethyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate
SMILESCOC(=O)C[C@@H](C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyLQFDPZVOVHFIQX-VIFPVBQESA-N
MW223.66 g/mol
LogP2.51
Rot. Bonds3

About methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate

methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate (PubChem CID 11543119) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate
PubChem CID11543119
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate
SMILESCOC(=O)C[C@@H](C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyLQFDPZVOVHFIQX-VIFPVBQESA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate (CID 11543119) is methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate is COC(=O)C[C@@H](C#N)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate?
The InChIKey is LQFDPZVOVHFIQX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-5,9H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate?
methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate has a molecular weight of 223.66 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)-3-cyanopropanoate is sourced from PubChem (CID 11543119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).