methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate

C11H12N2O2 — CID 131493620

IUPACmethyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(CN)c1C
InChIInChI=1S/C11H12N2O2/c1-7-9(6-13)3-8(5-12)4-10(7)11(14)15-2/h3-4H,6,13H2,1-2H3
InChIKeyFVSSYUUMFXZEPL-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.11
Rot. Bonds2

About methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate

methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate (PubChem CID 131493620) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
PubChem CID131493620
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
SMILESCOC(=O)c1cc(C#N)cc(CN)c1C
InChIInChI=1S/C11H12N2O2/c1-7-9(6-13)3-8(5-12)4-10(7)11(14)15-2/h3-4H,6,13H2,1-2H3
InChIKeyFVSSYUUMFXZEPL-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 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate?
The IUPAC name of methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate (CID 131493620) is methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate?
The canonical SMILES for methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate is COC(=O)c1cc(C#N)cc(CN)c1C.
What is the InChIKey of methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate?
The InChIKey is FVSSYUUMFXZEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7-9(6-13)3-8(5-12)4-10(7)11(14)15-2/h3-4H,6,13H2,1-2H3.
What are the key properties of methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate?
methyl 3-(aminomethyl)-5-cyano-2-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 3-(aminomethyl)-5-cyano-2-methylbenzoate is sourced from PubChem (CID 131493620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).