7-(aminomethyl)-1H-2,1-benzoxazol-3-one

C8H8N2O2 — CID 105432314

IUPAC7-(aminomethyl)-1H-2,1-benzoxazol-3-one
SMILESNCc1cccc2c(=O)o[nH]c12
InChIInChI=1S/C8H8N2O2/c9-4-5-2-1-3-6-7(5)10-12-8(6)11/h1-3,10H,4,9H2
InChIKeyAXXUMUQZQDGFQP-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.58
Rot. Bonds1

About 7-(aminomethyl)-1H-2,1-benzoxazol-3-one

7-(aminomethyl)-1H-2,1-benzoxazol-3-one (PubChem CID 105432314) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 7-(aminomethyl)-1H-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-1H-2,1-benzoxazol-3-one
PubChem CID105432314
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name7-(aminomethyl)-1H-2,1-benzoxazol-3-one
SMILESNCc1cccc2c(=O)o[nH]c12
InChIInChI=1S/C8H8N2O2/c9-4-5-2-1-3-6-7(5)10-12-8(6)11/h1-3,10H,4,9H2
InChIKeyAXXUMUQZQDGFQP-UHFFFAOYSA-N
XLogP0.58
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-1H-2,1-benzoxazol-3-one?
The IUPAC name of 7-(aminomethyl)-1H-2,1-benzoxazol-3-one (CID 105432314) is 7-(aminomethyl)-1H-2,1-benzoxazol-3-one.
What is the SMILES notation for 7-(aminomethyl)-1H-2,1-benzoxazol-3-one?
The canonical SMILES for 7-(aminomethyl)-1H-2,1-benzoxazol-3-one is NCc1cccc2c(=O)o[nH]c12.
What is the InChIKey of 7-(aminomethyl)-1H-2,1-benzoxazol-3-one?
The InChIKey is AXXUMUQZQDGFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-4-5-2-1-3-6-7(5)10-12-8(6)11/h1-3,10H,4,9H2.
What are the key properties of 7-(aminomethyl)-1H-2,1-benzoxazol-3-one?
7-(aminomethyl)-1H-2,1-benzoxazol-3-one has a molecular weight of 164.16 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-1H-2,1-benzoxazol-3-one is sourced from PubChem (CID 105432314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).