5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one

C14H12N2O2 — CID 116962404

IUPAC5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one
SMILESCNc1cccc(-c2ccc3oc(=O)[nH]c3c2)c1
InChIInChI=1S/C14H12N2O2/c1-15-11-4-2-3-9(7-11)10-5-6-13-12(8-10)16-14(17)18-13/h2-8,15H,1H3,(H,16,17)
InChIKeyIIBQWLIVMDEWGK-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.83
Rot. Bonds2

About 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one

5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116962404) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one
PubChem CID116962404
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one
SMILESCNc1cccc(-c2ccc3oc(=O)[nH]c3c2)c1
InChIInChI=1S/C14H12N2O2/c1-15-11-4-2-3-9(7-11)10-5-6-13-12(8-10)16-14(17)18-13/h2-8,15H,1H3,(H,16,17)
InChIKeyIIBQWLIVMDEWGK-UHFFFAOYSA-N
XLogP2.83
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one (CID 116962404) is 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one is CNc1cccc(-c2ccc3oc(=O)[nH]c3c2)c1.
What is the InChIKey of 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IIBQWLIVMDEWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-15-11-4-2-3-9(7-11)10-5-6-13-12(8-10)16-14(17)18-13/h2-8,15H,1H3,(H,16,17).
What are the key properties of 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one?
5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 240.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)phenyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116962404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).