5-amino-4-butyl-1,4-benzoxazin-3-one

C12H16N2O2 — CID 82346066

IUPAC5-amino-4-butyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)COc2cccc(N)c21
InChIInChI=1S/C12H16N2O2/c1-2-3-7-14-11(15)8-16-10-6-4-5-9(13)12(10)14/h4-6H,2-3,7-8,13H2,1H3
InChIKeyVHPGQONUKUREEL-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.79
Rot. Bonds3

About 5-amino-4-butyl-1,4-benzoxazin-3-one

5-amino-4-butyl-1,4-benzoxazin-3-one (PubChem CID 82346066) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-amino-4-butyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-butyl-1,4-benzoxazin-3-one
PubChem CID82346066
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-amino-4-butyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)COc2cccc(N)c21
InChIInChI=1S/C12H16N2O2/c1-2-3-7-14-11(15)8-16-10-6-4-5-9(13)12(10)14/h4-6H,2-3,7-8,13H2,1H3
InChIKeyVHPGQONUKUREEL-UHFFFAOYSA-N
XLogP1.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-butyl-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-butyl-1,4-benzoxazin-3-one (CID 82346066) is 5-amino-4-butyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-butyl-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-butyl-1,4-benzoxazin-3-one is CCCCN1C(=O)COc2cccc(N)c21.
What is the InChIKey of 5-amino-4-butyl-1,4-benzoxazin-3-one?
The InChIKey is VHPGQONUKUREEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-7-14-11(15)8-16-10-6-4-5-9(13)12(10)14/h4-6H,2-3,7-8,13H2,1H3.
What are the key properties of 5-amino-4-butyl-1,4-benzoxazin-3-one?
5-amino-4-butyl-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-butyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).