7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

C12H12N2O2 — CID 82338823

IUPAC7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C12H12N2O2/c1-2-5-14-10-4-3-9(7-13)6-11(10)16-8-12(14)15/h1,3-4,6H,5,7-8,13H2
InChIKeyAUFDNHJXTIPMEK-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.50
Rot. Bonds2

About 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 82338823) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID82338823
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C12H12N2O2/c1-2-5-14-10-4-3-9(7-13)6-11(10)16-8-12(14)15/h1,3-4,6H,5,7-8,13H2
InChIKeyAUFDNHJXTIPMEK-UHFFFAOYSA-N
XLogP0.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 82338823) is 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(CN)ccc21.
What is the InChIKey of 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is AUFDNHJXTIPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-5-14-10-4-3-9(7-13)6-11(10)16-8-12(14)15/h1,3-4,6H,5,7-8,13H2.
What are the key properties of 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 216.24 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).