2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine

C20H22N4O7 — CID 159613320

IUPAC2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
SMILESCC1(C)CNc2cc([N+](=O)[O-])ccc2O1.CC1(C)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C10H10N2O4.C10H12N2O3/c1-10(2)9(13)11-7-5-6(12(14)15)3-4-8(7)16-10;1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5H,1-2H3,(H,11,13);3-5,11H,6H2,1-2H3
InChIKeyMMZCBKUOHBFSFJ-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.88
Rot. Bonds2

About 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine

2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine (PubChem CID 159613320) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
PubChem CID159613320
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
SMILESCC1(C)CNc2cc([N+](=O)[O-])ccc2O1.CC1(C)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C10H10N2O4.C10H12N2O3/c1-10(2)9(13)11-7-5-6(12(14)15)3-4-8(7)16-10;1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5H,1-2H3,(H,11,13);3-5,11H,6H2,1-2H3
InChIKeyMMZCBKUOHBFSFJ-UHFFFAOYSA-N
XLogP3.88
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
N,N-diethyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098791
2,2-dimethyl-6-phenyl-3,4-dihydro-1,4-benzoxazine
CID 83789523
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 83397527
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
CID 59058792
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine (CID 159613320) is 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine is CC1(C)CNc2cc([N+](=O)[O-])ccc2O1.CC1(C)Oc2ccc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine?
The InChIKey is MMZCBKUOHBFSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4.C10H12N2O3/c1-10(2)9(13)11-7-5-6(12(14)15)3-4-8(7)16-10;1-10(2)6-11-8-5-7(12(13)14)3-4-9(8)15-10/h3-5H,1-2H3,(H,11,13);3-5,11H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine?
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine has a molecular weight of 430.42 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159613320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).