2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol

C21H28N2O8 — CID 159608158

IUPAC2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol
SMILESCC(C)(O)COc1ccc([N+](=O)[O-])cc1.CC1(C)CO1.Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H13NO4.C7H7NO3.C4H8O/c1-10(2,12)7-15-9-5-3-8(4-6-9)11(13)14;1-5-4-6(8(10)11)2-3-7(5)9;1-4(2)3-5-4/h3-6,12H,7H2,1-2H3;2-4,9H,1H3;3H2,1-2H3
InChIKeyMMILJAYLFROFHI-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.15
Rot. Bonds5

About 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol

2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol (PubChem CID 159608158) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol
PubChem CID159608158
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol
SMILESCC(C)(O)COc1ccc([N+](=O)[O-])cc1.CC1(C)CO1.Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H13NO4.C7H7NO3.C4H8O/c1-10(2,12)7-15-9-5-3-8(4-6-9)11(13)14;1-5-4-6(8(10)11)2-3-7(5)9;1-4(2)3-5-4/h3-6,12H,7H2,1-2H3;2-4,9H,1H3;3H2,1-2H3
InChIKeyMMILJAYLFROFHI-UHFFFAOYSA-N
XLogP4.15
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.15
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol (CID 159608158) is 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol is CC(C)(O)COc1ccc([N+](=O)[O-])cc1.CC1(C)CO1.Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol?
The InChIKey is MMILJAYLFROFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.C7H7NO3.C4H8O/c1-10(2,12)7-15-9-5-3-8(4-6-9)11(13)14;1-5-4-6(8(10)11)2-3-7(5)9;1-4(2)3-5-4/h3-6,12H,7H2,1-2H3;2-4,9H,1H3;3H2,1-2H3.
What are the key properties of 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol?
2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol has a molecular weight of 436.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxirane;2-methyl-4-nitrophenol;2-methyl-1-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 159608158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).