methyl 3-amino-5-cyano-4-methylbenzoate

C10H10N2O2 — CID 162342400

IUPACmethyl 3-amino-5-cyano-4-methylbenzoate
SMILESCOC(=O)c1cc(N)c(C)c(C#N)c1
InChIInChI=1S/C10H10N2O2/c1-6-8(5-11)3-7(4-9(6)12)10(13)14-2/h3-4H,12H2,1-2H3
InChIKeyAUPLVDOFOFDCTK-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.24
Rot. Bonds1

About methyl 3-amino-5-cyano-4-methylbenzoate

methyl 3-amino-5-cyano-4-methylbenzoate (PubChem CID 162342400) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 3-amino-5-cyano-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-cyano-4-methylbenzoate
PubChem CID162342400
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namemethyl 3-amino-5-cyano-4-methylbenzoate
SMILESCOC(=O)c1cc(N)c(C)c(C#N)c1
InChIInChI=1S/C10H10N2O2/c1-6-8(5-11)3-7(4-9(6)12)10(13)14-2/h3-4H,12H2,1-2H3
InChIKeyAUPLVDOFOFDCTK-UHFFFAOYSA-N
XLogP1.24
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate
CID 90355976
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096
methyl 2-amino-3-cyano-5-hydroxy-6-methylbenzoate
CID 71715800
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
CID 164905739
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
methyl 8-cyano-3-methylquinoline-6-carboxylate
CID 15965451
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-cyano-4-methylbenzoate?
The IUPAC name of methyl 3-amino-5-cyano-4-methylbenzoate (CID 162342400) is methyl 3-amino-5-cyano-4-methylbenzoate.
What is the SMILES notation for methyl 3-amino-5-cyano-4-methylbenzoate?
The canonical SMILES for methyl 3-amino-5-cyano-4-methylbenzoate is COC(=O)c1cc(N)c(C)c(C#N)c1.
What is the InChIKey of methyl 3-amino-5-cyano-4-methylbenzoate?
The InChIKey is AUPLVDOFOFDCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-6-8(5-11)3-7(4-9(6)12)10(13)14-2/h3-4H,12H2,1-2H3.
What are the key properties of methyl 3-amino-5-cyano-4-methylbenzoate?
methyl 3-amino-5-cyano-4-methylbenzoate has a molecular weight of 190.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-cyano-4-methylbenzoate is sourced from PubChem (CID 162342400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).