methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate

C11H10ClNO4 — CID 171864068

IUPACmethyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H10ClNO4/c1-17-11(16)10(15)9(14)6-2-3-8(12)7(4-6)5-13/h2-4,9-10,14-15H,1H3
InChIKeySGUKJIJVJSGUJF-UHFFFAOYSA-N
MW255.66 g/mol
LogP0.78
Rot. Bonds3

About methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate

methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864068) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
PubChem CID171864068
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namemethyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H10ClNO4/c1-17-11(16)10(15)9(14)6-2-3-8(12)7(4-6)5-13/h2-4,9-10,14-15H,1H3
InChIKeySGUKJIJVJSGUJF-UHFFFAOYSA-N
XLogP0.78
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate (CID 171864068) is methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate?
The InChIKey is SGUKJIJVJSGUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-17-11(16)10(15)9(14)6-2-3-8(12)7(4-6)5-13/h2-4,9-10,14-15H,1H3.
What are the key properties of methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate has a molecular weight of 255.66 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).