2-methylpropan-2-yl nitrite

C4H8NO2+ — CID 134843028

IUPAC2-methylpropan-2-yl nitrite
SMILES[CH2+]C(C)(C)ON=O
InChIInChI=1S/C4H8NO2/c1-4(2,3)7-5-6/h1H2,2-3H3/q+1
InChIKeyWUEKPVXJRCCWTD-UHFFFAOYSA-N
MW102.11 g/mol
LogP1.30
Rot. Bonds2

About 2-methylpropan-2-yl nitrite

2-methylpropan-2-yl nitrite (PubChem CID 134843028) has the molecular formula C4H8NO2+ and a molecular weight of 102.11 g/mol. Its IUPAC name is 2-methylpropan-2-yl nitrite.

Molecular Properties

Compound Name2-methylpropan-2-yl nitrite
PubChem CID134843028
Molecular FormulaC4H8NO2+
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name2-methylpropan-2-yl nitrite
SMILES[CH2+]C(C)(C)ON=O
InChIInChI=1S/C4H8NO2/c1-4(2,3)7-5-6/h1H2,2-3H3/q+1
InChIKeyWUEKPVXJRCCWTD-UHFFFAOYSA-N
XLogP1.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-yl nitrite?
The IUPAC name of 2-methylpropan-2-yl nitrite (CID 134843028) is 2-methylpropan-2-yl nitrite.
What is the SMILES notation for 2-methylpropan-2-yl nitrite?
The canonical SMILES for 2-methylpropan-2-yl nitrite is [CH2+]C(C)(C)ON=O.
What is the InChIKey of 2-methylpropan-2-yl nitrite?
The InChIKey is WUEKPVXJRCCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO2/c1-4(2,3)7-5-6/h1H2,2-3H3/q+1.
What are the key properties of 2-methylpropan-2-yl nitrite?
2-methylpropan-2-yl nitrite has a molecular weight of 102.11 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-yl nitrite is sourced from PubChem (CID 134843028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).