methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate

C13H12ClNO3 — CID 114322408

IUPACmethyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate
SMILESCOC(=O)C(Oc1cccc(Cl)c1C#N)C1CC1
InChIInChI=1S/C13H12ClNO3/c1-17-13(16)12(8-5-6-8)18-11-4-2-3-10(14)9(11)7-15/h2-4,8,12H,5-6H2,1H3
InChIKeyFWJBZFSDOCMROW-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate

methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate (PubChem CID 114322408) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate
PubChem CID114322408
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namemethyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate
SMILESCOC(=O)C(Oc1cccc(Cl)c1C#N)C1CC1
InChIInChI=1S/C13H12ClNO3/c1-17-13(16)12(8-5-6-8)18-11-4-2-3-10(14)9(11)7-15/h2-4,8,12H,5-6H2,1H3
InChIKeyFWJBZFSDOCMROW-UHFFFAOYSA-N
XLogP2.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-chloro-2-cyanophenoxy)propanoate
CID 114322384
2-(3-chloro-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 113277246
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
2-(3-chloro-2-cyanophenoxy)-2-fluoroacetic acid
CID 114322405
2-chloro-6-pentan-3-yloxybenzonitrile
CID 114322513
methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate
CID 115467560
2-(3-chloro-2-cyanophenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 114322624
methyl 3-chloro-2-cyanobenzoate
CID 55264601
2-chloro-6-(3-methoxy-2-oxopropoxy)benzonitrile
CID 107508195
methyl (2S)-2-(2-cyano-3-fluorophenoxy)propanoate
CID 103337913
2-chloro-6-piperidin-4-yloxybenzonitrile
CID 62497393
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate?
The IUPAC name of methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate (CID 114322408) is methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate?
The canonical SMILES for methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate is COC(=O)C(Oc1cccc(Cl)c1C#N)C1CC1.
What is the InChIKey of methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate?
The InChIKey is FWJBZFSDOCMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-17-13(16)12(8-5-6-8)18-11-4-2-3-10(14)9(11)7-15/h2-4,8,12H,5-6H2,1H3.
What are the key properties of methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate?
methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate has a molecular weight of 265.70 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-2-cyanophenoxy)-2-cyclopropylacetate is sourced from PubChem (CID 114322408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).