7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C16H16N2O2 — CID 116995080

IUPAC7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(-c3cccc(N)c3)ccc2NC1=O
InChIInChI=1S/C16H16N2O2/c1-16(2)15(19)18-13-7-6-11(9-14(13)20-16)10-4-3-5-12(17)8-10/h3-9H,17H2,1-2H3,(H,18,19)
InChIKeyZAIJFXGYDJHQHC-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.05
Rot. Bonds1

About 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 116995080) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID116995080
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(-c3cccc(N)c3)ccc2NC1=O
InChIInChI=1S/C16H16N2O2/c1-16(2)15(19)18-13-7-6-11(9-14(13)20-16)10-4-3-5-12(17)8-10/h3-9H,17H2,1-2H3,(H,18,19)
InChIKeyZAIJFXGYDJHQHC-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.05
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

ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 136554513
2,2-dimethyl-7-[4-(morpholin-4-ylmethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 167886704
7-(5-fluoro-2-methyl-1H-imidazol-4-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 167066958
7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177377
2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one
CID 126576094
7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995064
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
CID 135247492
2,2-dimethyl-7-(3-methylphenyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 117000718
7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995109
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline
CID 62324887
7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995119

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 116995080) is 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2cc(-c3cccc(N)c3)ccc2NC1=O.
What is the InChIKey of 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZAIJFXGYDJHQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-16(2)15(19)18-13-7-6-11(9-14(13)20-16)10-4-3-5-12(17)8-10/h3-9H,17H2,1-2H3,(H,18,19).
What are the key properties of 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116995080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).