4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one

C13H17N3O4 — CID 82143236

IUPAC4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc([N+](=O)[O-])cc2N(CC(C)(C)N)C1=O
InChIInChI=1S/C13H17N3O4/c1-8-12(17)15(7-13(2,3)14)10-6-9(16(18)19)4-5-11(10)20-8/h4-6,8H,7,14H2,1-3H3
InChIKeyIVTUIYYFGVUFLW-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.45
Rot. Bonds3

About 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one

4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one (PubChem CID 82143236) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
PubChem CID82143236
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc([N+](=O)[O-])cc2N(CC(C)(C)N)C1=O
InChIInChI=1S/C13H17N3O4/c1-8-12(17)15(7-13(2,3)14)10-6-9(16(18)19)4-5-11(10)20-8/h4-6,8H,7,14H2,1-3H3
InChIKeyIVTUIYYFGVUFLW-UHFFFAOYSA-N
XLogP1.45
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
CID 82143170
methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 126471940
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
CID 82143241
4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one
CID 82143232
4-(2-amino-2-methylpropyl)-6-chloro-2-ethyl-1,4-benzoxazin-3-one
CID 82143212
6-(1-amino-2-methylpropan-2-yl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 115259686
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
CID 28561226

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one (CID 82143236) is 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one is CC1Oc2ccc([N+](=O)[O-])cc2N(CC(C)(C)N)C1=O.
What is the InChIKey of 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is IVTUIYYFGVUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-12(17)15(7-13(2,3)14)10-6-9(16(18)19)4-5-11(10)20-8/h4-6,8H,7,14H2,1-3H3.
What are the key properties of 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one?
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 279.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 82143236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).