methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate

C11H12N2O2 — CID 131493610

IUPACmethyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
SMILESCOC(=O)c1cc(CN)c(C)cc1C#N
InChIInChI=1S/C11H12N2O2/c1-7-3-9(6-13)10(11(14)15-2)4-8(7)5-12/h3-4H,5,12H2,1-2H3
InChIKeyCVRHTQHFCQQZIF-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.11
Rot. Bonds2

About methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate

methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate (PubChem CID 131493610) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
PubChem CID131493610
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
SMILESCOC(=O)c1cc(CN)c(C)cc1C#N
InChIInChI=1S/C11H12N2O2/c1-7-3-9(6-13)10(11(14)15-2)4-8(7)5-12/h3-4H,5,12H2,1-2H3
InChIKeyCVRHTQHFCQQZIF-UHFFFAOYSA-N
XLogP1.11
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-[4-(aminomethyl)-5-cyano-2-methylphenyl]acetate
CID 134635196
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate?
The IUPAC name of methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate (CID 131493610) is methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate.
What is the SMILES notation for methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate?
The canonical SMILES for methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate is COC(=O)c1cc(CN)c(C)cc1C#N.
What is the InChIKey of methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate?
The InChIKey is CVRHTQHFCQQZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7-3-9(6-13)10(11(14)15-2)4-8(7)5-12/h3-4H,5,12H2,1-2H3.
What are the key properties of methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate?
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate has a molecular weight of 204.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate is sourced from PubChem (CID 131493610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).