nitroso 3-methylbutanoate

C5H9NO3 — CID 174302383

IUPACnitroso 3-methylbutanoate
SMILESCC(C)CC(=O)ON=O
InChIInChI=1S/C5H9NO3/c1-4(2)3-5(7)9-6-8/h4H,3H2,1-2H3
InChIKeyCSYZVCBGUILMHR-UHFFFAOYSA-N
MW131.13 g/mol
LogP1.26
Rot. Bonds3

About nitroso 3-methylbutanoate

nitroso 3-methylbutanoate (PubChem CID 174302383) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is nitroso 3-methylbutanoate.

Molecular Properties

Compound Namenitroso 3-methylbutanoate
PubChem CID174302383
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namenitroso 3-methylbutanoate
SMILESCC(C)CC(=O)ON=O
InChIInChI=1S/C5H9NO3/c1-4(2)3-5(7)9-6-8/h4H,3H2,1-2H3
InChIKeyCSYZVCBGUILMHR-UHFFFAOYSA-N
XLogP1.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitroso 3-methylbutanoate?
The IUPAC name of nitroso 3-methylbutanoate (CID 174302383) is nitroso 3-methylbutanoate.
What is the SMILES notation for nitroso 3-methylbutanoate?
The canonical SMILES for nitroso 3-methylbutanoate is CC(C)CC(=O)ON=O.
What is the InChIKey of nitroso 3-methylbutanoate?
The InChIKey is CSYZVCBGUILMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(2)3-5(7)9-6-8/h4H,3H2,1-2H3.
What are the key properties of nitroso 3-methylbutanoate?
nitroso 3-methylbutanoate has a molecular weight of 131.13 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 3-methylbutanoate is sourced from PubChem (CID 174302383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).