2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane

C10H21NO3 — CID 10631984

IUPAC2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane
SMILESCCC(C)OC(C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C10H21NO3/c1-6-8(2)14-9(7-11(12)13)10(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyNVFQWWUNUJCQHK-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.49
Rot. Bonds5

About 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane

2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane (PubChem CID 10631984) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane.

Molecular Properties

Compound Name2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane
PubChem CID10631984
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane
SMILESCCC(C)OC(C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C10H21NO3/c1-6-8(2)14-9(7-11(12)13)10(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyNVFQWWUNUJCQHK-UHFFFAOYSA-N
XLogP2.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.49
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

(2R)-2-azido-3,3-dimethyl-1-nitrobutane
CID 122382472
3-butan-2-yloxy-2,2-dimethylundecane
CID 150049525
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
2-(1-nitropropan-2-yloxy)propane-1,3-diol
CID 163417305
azane;2-butan-2-yloxybutane
CID 87187028
1-nitrobutan-2-yl nitrate
CID 18714867
(2S)-3-methyl-1-nitrobutan-2-amine
CID 162022733
1-nitrobutan-2-amine
CID 22561429
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
2,3-diethoxy-1,4-dinitrobutane
CID 71394407
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
CID 134952157
2-butan-2-yloxybutane;ethanol
CID 88614162

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane?
The IUPAC name of 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane (CID 10631984) is 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane.
What is the SMILES notation for 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane?
The canonical SMILES for 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane is CCC(C)OC(C[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane?
The InChIKey is NVFQWWUNUJCQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c1-6-8(2)14-9(7-11(12)13)10(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane?
2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane has a molecular weight of 203.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-3,3-dimethyl-1-nitrobutane is sourced from PubChem (CID 10631984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).