7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one

C12H16N2O2 — CID 82177377

IUPAC7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cc(N)ccc2NC1=O
InChIInChI=1S/C12H16N2O2/c1-3-12(4-2)11(15)14-9-6-5-8(13)7-10(9)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyLKNUIUGURXPMQY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.16
Rot. Bonds2

About 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one

7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82177377) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
PubChem CID82177377
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cc(N)ccc2NC1=O
InChIInChI=1S/C12H16N2O2/c1-3-12(4-2)11(15)14-9-6-5-8(13)7-10(9)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyLKNUIUGURXPMQY-UHFFFAOYSA-N
XLogP2.16
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
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 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one (CID 82177377) is 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one is CCC1(CC)Oc2cc(N)ccc2NC1=O.
What is the InChIKey of 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LKNUIUGURXPMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-12(4-2)11(15)14-9-6-5-8(13)7-10(9)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82177377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).