1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene

C14H21NO3 — CID 10824644

IUPAC1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene
SMILESCC(OC(C[N+](=O)[O-])C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-11(12-8-6-5-7-9-12)18-13(10-15(16)17)14(2,3)4/h5-9,11,13H,10H2,1-4H3
InChIKeyGYMHTANZQOJMFD-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.46
Rot. Bonds5

About 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene

1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene (PubChem CID 10824644) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene
PubChem CID10824644
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene
SMILESCC(OC(C[N+](=O)[O-])C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-11(12-8-6-5-7-9-12)18-13(10-15(16)17)14(2,3)4/h5-9,11,13H,10H2,1-4H3
InChIKeyGYMHTANZQOJMFD-UHFFFAOYSA-N
XLogP3.46
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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(2R,3R)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
CID 72193183
3-(4-Fluorophenyl)-2-methyl-2-nitrooxirane
CID 78158671
2-Ethyl-3-(4-fluorophenyl)-2-nitrooxirane
CID 78158956
Benzyl 2-nitroacetate
CID 321455
Benzene, [(2-nitroethoxy)methyl]-
CID 10678963
(2-Nitro-1-phenylethyl) nitrate
CID 10680026
Klrrmxjmkkihru-uhfffaoysa-
CID 10798443
(2R,3S)-2-ethyl-3-(4-fluorophenyl)-2-nitrooxirane
CID 71723426
Ethane, 1-benzyloxy-2,2-dinitro-
CID 171384639

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene?
The IUPAC name of 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene (CID 10824644) is 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene.
What is the SMILES notation for 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene?
The canonical SMILES for 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene is CC(OC(C[N+](=O)[O-])C(C)(C)C)c1ccccc1.
What is the InChIKey of 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene?
The InChIKey is GYMHTANZQOJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(12-8-6-5-7-9-12)18-13(10-15(16)17)14(2,3)4/h5-9,11,13H,10H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene?
1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene has a molecular weight of 251.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1-nitrobutan-2-yl)oxyethylbenzene is sourced from PubChem (CID 10824644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).