ethyl 3-amino-2-methylbenzoate

C10H13NO2 — CID 4313471

IUPACethyl 3-amino-2-methylbenzoate
SMILESCCOC(=O)c1cccc(N)c1C
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h4-6H,3,11H2,1-2H3
InChIKeyRZDRJEHTKWQFQO-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.75
Rot. Bonds2

About ethyl 3-amino-2-methylbenzoate

ethyl 3-amino-2-methylbenzoate (PubChem CID 4313471) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-methylbenzoate
PubChem CID4313471
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 3-amino-2-methylbenzoate
SMILESCCOC(=O)c1cccc(N)c1C
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h4-6H,3,11H2,1-2H3
InChIKeyRZDRJEHTKWQFQO-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.75
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 ethyl 3-amino-2-methylbenzoate?
The IUPAC name of ethyl 3-amino-2-methylbenzoate (CID 4313471) is ethyl 3-amino-2-methylbenzoate.
What is the SMILES notation for ethyl 3-amino-2-methylbenzoate?
The canonical SMILES for ethyl 3-amino-2-methylbenzoate is CCOC(=O)c1cccc(N)c1C.
What is the InChIKey of ethyl 3-amino-2-methylbenzoate?
The InChIKey is RZDRJEHTKWQFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h4-6H,3,11H2,1-2H3.
What are the key properties of ethyl 3-amino-2-methylbenzoate?
ethyl 3-amino-2-methylbenzoate has a molecular weight of 179.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 4313471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).