3-methyl-3-nitrosobutan-1-ol

C5H11NO2 — CID 89098612

IUPAC3-methyl-3-nitrosobutan-1-ol
SMILESCC(C)(CCO)N=O
InChIInChI=1S/C5H11NO2/c1-5(2,6-8)3-4-7/h7H,3-4H2,1-2H3
InChIKeyDSMAVIPEIQZERL-UHFFFAOYSA-N
MW117.15 g/mol
LogP0.91
Rot. Bonds3

About 3-methyl-3-nitrosobutan-1-ol

3-methyl-3-nitrosobutan-1-ol (PubChem CID 89098612) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-methyl-3-nitrosobutan-1-ol.

Molecular Properties

Compound Name3-methyl-3-nitrosobutan-1-ol
PubChem CID89098612
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name3-methyl-3-nitrosobutan-1-ol
SMILESCC(C)(CCO)N=O
InChIInChI=1S/C5H11NO2/c1-5(2,6-8)3-4-7/h7H,3-4H2,1-2H3
InChIKeyDSMAVIPEIQZERL-UHFFFAOYSA-N
XLogP0.91
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-nitrosobutan-1-ol?
The IUPAC name of 3-methyl-3-nitrosobutan-1-ol (CID 89098612) is 3-methyl-3-nitrosobutan-1-ol.
What is the SMILES notation for 3-methyl-3-nitrosobutan-1-ol?
The canonical SMILES for 3-methyl-3-nitrosobutan-1-ol is CC(C)(CCO)N=O.
What is the InChIKey of 3-methyl-3-nitrosobutan-1-ol?
The InChIKey is DSMAVIPEIQZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-5(2,6-8)3-4-7/h7H,3-4H2,1-2H3.
What are the key properties of 3-methyl-3-nitrosobutan-1-ol?
3-methyl-3-nitrosobutan-1-ol has a molecular weight of 117.15 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-nitrosobutan-1-ol is sourced from PubChem (CID 89098612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).