methyl 3-amino-2-methylbenzoate

C9H11NO2 — CID 3801025

IUPACmethyl 3-amino-2-methylbenzoate
SMILESCOC(=O)c1cccc(N)c1C
InChIInChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3
InChIKeyZOOQFAUFPWXUMI-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.36
Rot. Bonds1

About methyl 3-amino-2-methylbenzoate

methyl 3-amino-2-methylbenzoate (PubChem CID 3801025) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methylbenzoate
PubChem CID3801025
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 3-amino-2-methylbenzoate
SMILESCOC(=O)c1cccc(N)c1C
InChIInChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3
InChIKeyZOOQFAUFPWXUMI-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methylbenzoate?
The IUPAC name of methyl 3-amino-2-methylbenzoate (CID 3801025) is methyl 3-amino-2-methylbenzoate.
What is the SMILES notation for methyl 3-amino-2-methylbenzoate?
The canonical SMILES for methyl 3-amino-2-methylbenzoate is COC(=O)c1cccc(N)c1C.
What is the InChIKey of methyl 3-amino-2-methylbenzoate?
The InChIKey is ZOOQFAUFPWXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3.
What are the key properties of methyl 3-amino-2-methylbenzoate?
methyl 3-amino-2-methylbenzoate has a molecular weight of 165.19 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 3801025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).