(3-aminophenyl) benzoate

C13H11NO2 — CID 54302118

IUPAC(3-aminophenyl) benzoate
SMILESNc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C13H11NO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9H,14H2
InChIKeySEYOWWRWMHDHPD-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.49
Rot. Bonds2

About (3-aminophenyl) benzoate

(3-aminophenyl) benzoate (PubChem CID 54302118) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (3-aminophenyl) benzoate.

Molecular Properties

Compound Name(3-aminophenyl) benzoate
PubChem CID54302118
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(3-aminophenyl) benzoate
SMILESNc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C13H11NO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9H,14H2
InChIKeySEYOWWRWMHDHPD-UHFFFAOYSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) benzoate?
The IUPAC name of (3-aminophenyl) benzoate (CID 54302118) is (3-aminophenyl) benzoate.
What is the SMILES notation for (3-aminophenyl) benzoate?
The canonical SMILES for (3-aminophenyl) benzoate is Nc1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of (3-aminophenyl) benzoate?
The InChIKey is SEYOWWRWMHDHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9H,14H2.
What are the key properties of (3-aminophenyl) benzoate?
(3-aminophenyl) benzoate has a molecular weight of 213.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) benzoate is sourced from PubChem (CID 54302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).