2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide

C13H15N3O5 — CID 57025666

IUPAC2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(C(N)=O)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H15N3O5/c1-7(11(14)17)15-9-6-8(16(19)20)4-5-10(9)21-13(2,3)12(15)18/h4-7H,1-3H3,(H2,14,17)
InChIKeyHUSRONWPFCDDIO-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.97
Rot. Bonds3

About 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide

2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 57025666) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID57025666
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(C(N)=O)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H15N3O5/c1-7(11(14)17)15-9-6-8(16(19)20)4-5-10(9)21-13(2,3)12(15)18/h4-7H,1-3H3,(H2,14,17)
InChIKeyHUSRONWPFCDDIO-UHFFFAOYSA-N
XLogP0.97
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.97
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-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
CID 86704555
4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
CID 59410535
N-(diaminomethylidene)-4-(1-iodopropan-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 163726716
4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
CID 82143241
6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339764
2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 117007549
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 24940940

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 57025666) is 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC(C(N)=O)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is HUSRONWPFCDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-7(11(14)17)15-9-6-8(16(19)20)4-5-10(9)21-13(2,3)12(15)18/h4-7H,1-3H3,(H2,14,17).
What are the key properties of 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 293.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 57025666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).