4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione

C15H16F2N2O6 — CID 22866453

IUPAC4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione
SMILESCN1OC(C)(C)C(=O)C(Cc2ccc(OC(F)F)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H16F2N2O6/c1-15(2)12(20)10(13(21)18(3)25-15)6-8-4-5-9(24-14(16)17)7-11(8)19(22)23/h4-5,7,10,14H,6H2,1-3H3
InChIKeyHVSWAAACBINGHQ-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.11
Rot. Bonds5

About 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione

4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione (PubChem CID 22866453) has the molecular formula C15H16F2N2O6 and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione
PubChem CID22866453
Molecular FormulaC15H16F2N2O6
Molecular Weight358.30 g/mol
Exact Mass358.10
IUPAC Name4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione
SMILESCN1OC(C)(C)C(=O)C(Cc2ccc(OC(F)F)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H16F2N2O6/c1-15(2)12(20)10(13(21)18(3)25-15)6-8-4-5-9(24-14(16)17)7-11(8)19(22)23/h4-5,7,10,14H,6H2,1-3H3
InChIKeyHVSWAAACBINGHQ-UHFFFAOYSA-N
XLogP2.11
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
CID 134627642
(4-ethyl-3-nitrophenyl) formate
CID 157109477
1-[4-(difluoromethoxy)phenyl]ethyl 3-methyl-4-nitrobenzoate
CID 60589453
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione?
The IUPAC name of 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione (CID 22866453) is 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione?
The canonical SMILES for 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione is CN1OC(C)(C)C(=O)C(Cc2ccc(OC(F)F)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione?
The InChIKey is HVSWAAACBINGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O6/c1-15(2)12(20)10(13(21)18(3)25-15)6-8-4-5-9(24-14(16)17)7-11(8)19(22)23/h4-5,7,10,14H,6H2,1-3H3.
What are the key properties of 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione?
4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione has a molecular weight of 358.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione is sourced from PubChem (CID 22866453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).