ethyl 3-aminobenzoate

C9H11NO2 — CID 11400

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IUPACethyl 3-aminobenzoate
SMILESCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKeyZMCBYSBVJIMENC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.45
Rot. Bonds2

About ethyl 3-aminobenzoate

ethyl 3-aminobenzoate (PubChem CID 11400) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 3-aminobenzoate.

Molecular Properties

Compound Nameethyl 3-aminobenzoate
PubChem CID11400
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 3-aminobenzoate
SMILESCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKeyZMCBYSBVJIMENC-UHFFFAOYSA-N
XLogP1.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.45
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-aminobenzoate?
The IUPAC name of ethyl 3-aminobenzoate (CID 11400) is ethyl 3-aminobenzoate.
What is the SMILES notation for ethyl 3-aminobenzoate?
The canonical SMILES for ethyl 3-aminobenzoate is CCOC(=O)c1cccc(N)c1.
What is the InChIKey of ethyl 3-aminobenzoate?
The InChIKey is ZMCBYSBVJIMENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3.
What are the key properties of ethyl 3-aminobenzoate?
ethyl 3-aminobenzoate has a molecular weight of 165.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminobenzoate is sourced from PubChem (CID 11400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).