2-cyanoprop-2-enyl 2-methylbutanoate

C9H13NO2 — CID 59779595

IUPAC2-cyanoprop-2-enyl 2-methylbutanoate
SMILESC=C(C#N)COC(=O)C(C)CC
InChIInChI=1S/C9H13NO2/c1-4-8(3)9(11)12-6-7(2)5-10/h8H,2,4,6H2,1,3H3
InChIKeyNNQMPTSOBYREMC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.66
Rot. Bonds4

About 2-cyanoprop-2-enyl 2-methylbutanoate

2-cyanoprop-2-enyl 2-methylbutanoate (PubChem CID 59779595) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-cyanoprop-2-enyl 2-methylbutanoate.

Molecular Properties

Compound Name2-cyanoprop-2-enyl 2-methylbutanoate
PubChem CID59779595
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-cyanoprop-2-enyl 2-methylbutanoate
SMILESC=C(C#N)COC(=O)C(C)CC
InChIInChI=1S/C9H13NO2/c1-4-8(3)9(11)12-6-7(2)5-10/h8H,2,4,6H2,1,3H3
InChIKeyNNQMPTSOBYREMC-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enyl 2-methylbutanoate?
The IUPAC name of 2-cyanoprop-2-enyl 2-methylbutanoate (CID 59779595) is 2-cyanoprop-2-enyl 2-methylbutanoate.
What is the SMILES notation for 2-cyanoprop-2-enyl 2-methylbutanoate?
The canonical SMILES for 2-cyanoprop-2-enyl 2-methylbutanoate is C=C(C#N)COC(=O)C(C)CC.
What is the InChIKey of 2-cyanoprop-2-enyl 2-methylbutanoate?
The InChIKey is NNQMPTSOBYREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(3)9(11)12-6-7(2)5-10/h8H,2,4,6H2,1,3H3.
What are the key properties of 2-cyanoprop-2-enyl 2-methylbutanoate?
2-cyanoprop-2-enyl 2-methylbutanoate has a molecular weight of 167.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enyl 2-methylbutanoate is sourced from PubChem (CID 59779595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).