ethane;methyl 4-cyano-3-(methoxymethyl)benzoate

C13H17NO3 — CID 144882044

IUPACethane;methyl 4-cyano-3-(methoxymethyl)benzoate
SMILESCC.COCc1cc(C(=O)OC)ccc1C#N
InChIInChI=1S/C11H11NO3.C2H6/c1-14-7-10-5-8(11(13)15-2)3-4-9(10)6-12;1-2/h3-5H,7H2,1-2H3;1-2H3
InChIKeyLEFMCRNPKINUPZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.52
Rot. Bonds3

About ethane;methyl 4-cyano-3-(methoxymethyl)benzoate

ethane;methyl 4-cyano-3-(methoxymethyl)benzoate (PubChem CID 144882044) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethane;methyl 4-cyano-3-(methoxymethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 4-cyano-3-(methoxymethyl)benzoate
PubChem CID144882044
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethane;methyl 4-cyano-3-(methoxymethyl)benzoate
SMILESCC.COCc1cc(C(=O)OC)ccc1C#N
InChIInChI=1S/C11H11NO3.C2H6/c1-14-7-10-5-8(11(13)15-2)3-4-9(10)6-12;1-2/h3-5H,7H2,1-2H3;1-2H3
InChIKeyLEFMCRNPKINUPZ-UHFFFAOYSA-N
XLogP2.52
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 4-bromo-3-(methoxymethyl)benzoate
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methyl 3-cyano-4-(2-methoxyethoxy)benzoate
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methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
4-(aminomethyl)-2-(methoxymethyl)benzonitrile
CID 58079864
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate
CID 90265444
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-cyano-3-(methoxymethyl)benzoate?
The IUPAC name of ethane;methyl 4-cyano-3-(methoxymethyl)benzoate (CID 144882044) is ethane;methyl 4-cyano-3-(methoxymethyl)benzoate.
What is the SMILES notation for ethane;methyl 4-cyano-3-(methoxymethyl)benzoate?
The canonical SMILES for ethane;methyl 4-cyano-3-(methoxymethyl)benzoate is CC.COCc1cc(C(=O)OC)ccc1C#N.
What is the InChIKey of ethane;methyl 4-cyano-3-(methoxymethyl)benzoate?
The InChIKey is LEFMCRNPKINUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C2H6/c1-14-7-10-5-8(11(13)15-2)3-4-9(10)6-12;1-2/h3-5H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-cyano-3-(methoxymethyl)benzoate?
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-cyano-3-(methoxymethyl)benzoate is sourced from PubChem (CID 144882044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).