3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one

C13H12N2O2 — CID 84625431

IUPAC3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one
SMILESNCCn1c(=O)oc2c3ccccc3ccc21
InChIInChI=1S/C13H12N2O2/c14-7-8-15-11-6-5-9-3-1-2-4-10(9)12(11)17-13(15)16/h1-6H,7-8,14H2
InChIKeyRLLCDVBHDBHHLP-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.71
Rot. Bonds2

About 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one

3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one (PubChem CID 84625431) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one
PubChem CID84625431
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one
SMILESNCCn1c(=O)oc2c3ccccc3ccc21
InChIInChI=1S/C13H12N2O2/c14-7-8-15-11-6-5-9-3-1-2-4-10(9)12(11)17-13(15)16/h1-6H,7-8,14H2
InChIKeyRLLCDVBHDBHHLP-UHFFFAOYSA-N
XLogP1.71
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one?
The IUPAC name of 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one (CID 84625431) is 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one.
What is the SMILES notation for 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one?
The canonical SMILES for 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one is NCCn1c(=O)oc2c3ccccc3ccc21.
What is the InChIKey of 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one?
The InChIKey is RLLCDVBHDBHHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-7-8-15-11-6-5-9-3-1-2-4-10(9)12(11)17-13(15)16/h1-6H,7-8,14H2.
What are the key properties of 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one?
3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one has a molecular weight of 228.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)benzo[g][1,3]benzoxazol-2-one is sourced from PubChem (CID 84625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).