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

C12H16N2O2 — CID 82177370

IUPAC5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cccc(N)c2NC1=O
InChIInChI=1S/C12H16N2O2/c1-3-12(4-2)11(15)14-10-8(13)6-5-7-9(10)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyUGKDQWRGJXUGOA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.16
Rot. Bonds2

About 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one

5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82177370) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
PubChem CID82177370
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2cccc(N)c2NC1=O
InChIInChI=1S/C12H16N2O2/c1-3-12(4-2)11(15)14-10-8(13)6-5-7-9(10)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyUGKDQWRGJXUGOA-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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Related Compounds

7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177377
(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one
CID 96617341
5-amino-2,2-diethyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82162293
5-amino-4-(2-amino-2-methylpropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162622
3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82162624
5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095841
(2R)-2,5-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 100953485
(3R)-3-ethyl-3-methyl-1,2-dihydroindol-7-amine
CID 125451382
6-(3-aminopropylsulfonyl)-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82355083
(2E)-5-amino-2-(furan-2-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 39163493
3-ethyl-2-methylaniline
CID 19879636
6-bromo-10H-phenoxazin-1-amine
CID 122470281

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one (CID 82177370) is 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one is CCC1(CC)Oc2cccc(N)c2NC1=O.
What is the InChIKey of 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UGKDQWRGJXUGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-12(4-2)11(15)14-10-8(13)6-5-7-9(10)16-12/h5-7H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one?
5-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 5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82177370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).