methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate

C17H15NO3 — CID 67423107

IUPACmethyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(CO)cc(-c2ccccc2C#N)c1C
InChIInChI=1S/C17H15NO3/c1-11-15(14-6-4-3-5-13(14)9-18)7-12(10-19)8-16(11)17(20)21-2/h3-8,19H,10H2,1-2H3
InChIKeyCASXJDRLXUDCKP-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.81
Rot. Bonds3

About methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate

methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate (PubChem CID 67423107) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate
PubChem CID67423107
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(CO)cc(-c2ccccc2C#N)c1C
InChIInChI=1S/C17H15NO3/c1-11-15(14-6-4-3-5-13(14)9-18)7-12(10-19)8-16(11)17(20)21-2/h3-8,19H,10H2,1-2H3
InChIKeyCASXJDRLXUDCKP-UHFFFAOYSA-N
XLogP2.81
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
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methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
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methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 3-[[2-(2-cyanophenyl)benzoyl]amino]benzoate
CID 27846126
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
CID 87871091

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate?
The IUPAC name of methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate (CID 67423107) is methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate is COC(=O)c1cc(CO)cc(-c2ccccc2C#N)c1C.
What is the InChIKey of methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate?
The InChIKey is CASXJDRLXUDCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-15(14-6-4-3-5-13(14)9-18)7-12(10-19)8-16(11)17(20)21-2/h3-8,19H,10H2,1-2H3.
What are the key properties of methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate?
methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate has a molecular weight of 281.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanophenyl)-5-(hydroxymethyl)-2-methylbenzoate is sourced from PubChem (CID 67423107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).