4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one

C13H16N2O5 — CID 86704555

IUPAC4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
SMILESCOC(C)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O5/c1-8(19-4)14-10-7-9(15(17)18)5-6-11(10)20-13(2,3)12(14)16/h5-8H,1-4H3
InChIKeyXGIVQGLGSGPBJV-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.09
Rot. Bonds3

About 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one

4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one (PubChem CID 86704555) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
PubChem CID86704555
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one
SMILESCOC(C)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O5/c1-8(19-4)14-10-7-9(15(17)18)5-6-11(10)20-13(2,3)12(14)16/h5-8H,1-4H3
InChIKeyXGIVQGLGSGPBJV-UHFFFAOYSA-N
XLogP2.09
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
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

2-(2,2-dimethyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 57025666
2,2,6-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 70837441
4,4-dimethyl-8-nitrotetrazolo[5,1-c][1,4]benzoxazine
CID 59410535
4-(2-amino-2-methylpropyl)-2,2-dimethyl-7-nitro-1,4-benzoxazin-3-one
CID 82143241
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
6-(3-amino-1-hydroxypropyl)-2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339764
2-(dimethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 18351946
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one (CID 86704555) is 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one is COC(C)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is XGIVQGLGSGPBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(19-4)14-10-7-9(15(17)18)5-6-11(10)20-13(2,3)12(14)16/h5-8H,1-4H3.
What are the key properties of 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one?
4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 280.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethyl)-2,2-dimethyl-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 86704555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).