2-methylbutan-2-yl 2-cyanoprop-2-enoate

C9H13NO2 — CID 88732946

IUPAC2-methylbutan-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)(C)CC
InChIInChI=1S/C9H13NO2/c1-5-9(3,4)12-8(11)7(2)6-10/h2,5H2,1,3-4H3
InChIKeyJXPKBEPJEVEQBA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.80
Rot. Bonds3

About 2-methylbutan-2-yl 2-cyanoprop-2-enoate

2-methylbutan-2-yl 2-cyanoprop-2-enoate (PubChem CID 88732946) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-cyanoprop-2-enoate
PubChem CID88732946
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-methylbutan-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)(C)CC
InChIInChI=1S/C9H13NO2/c1-5-9(3,4)12-8(11)7(2)6-10/h2,5H2,1,3-4H3
InChIKeyJXPKBEPJEVEQBA-UHFFFAOYSA-N
XLogP1.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-cyanoprop-2-enoate?
The IUPAC name of 2-methylbutan-2-yl 2-cyanoprop-2-enoate (CID 88732946) is 2-methylbutan-2-yl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-methylbutan-2-yl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 2-cyanoprop-2-enoate?
The InChIKey is JXPKBEPJEVEQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-9(3,4)12-8(11)7(2)6-10/h2,5H2,1,3-4H3.
What are the key properties of 2-methylbutan-2-yl 2-cyanoprop-2-enoate?
2-methylbutan-2-yl 2-cyanoprop-2-enoate has a molecular weight of 167.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-cyanoprop-2-enoate is sourced from PubChem (CID 88732946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).