prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate

C8H13NO3 — CID 166857606

IUPACprop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
SMILESC=CCOC(=O)[C@@H](N=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-5-12-8(10)7(9-11)6(2)3/h4,6-7H,1,5H2,2-3H3/t7-/m0/s1
InChIKeyNNUXEQKFIUTTBR-ZETCQYMHSA-N
MW171.20 g/mol
LogP1.51
Rot. Bonds5

About prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate

prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate (PubChem CID 166857606) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
PubChem CID166857606
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameprop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
SMILESC=CCOC(=O)[C@@H](N=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-5-12-8(10)7(9-11)6(2)3/h4,6-7H,1,5H2,2-3H3/t7-/m0/s1
InChIKeyNNUXEQKFIUTTBR-ZETCQYMHSA-N
XLogP1.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate?
The IUPAC name of prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate (CID 166857606) is prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate?
The canonical SMILES for prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate is C=CCOC(=O)[C@@H](N=O)C(C)C.
What is the InChIKey of prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate?
The InChIKey is NNUXEQKFIUTTBR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-5-12-8(10)7(9-11)6(2)3/h4,6-7H,1,5H2,2-3H3/t7-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate?
prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate has a molecular weight of 171.20 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate is sourced from PubChem (CID 166857606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).