2-cyanoprop-2-enyl 2-methylidenebutanoate

C9H11NO2 — CID 118216233

IUPAC2-cyanoprop-2-enyl 2-methylidenebutanoate
SMILESC=C(C#N)COC(=O)C(=C)CC
InChIInChI=1S/C9H11NO2/c1-4-8(3)9(11)12-6-7(2)5-10/h2-4,6H2,1H3
InChIKeyVFNGYZFWFKVCLI-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.58
Rot. Bonds4

About 2-cyanoprop-2-enyl 2-methylidenebutanoate

2-cyanoprop-2-enyl 2-methylidenebutanoate (PubChem CID 118216233) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-cyanoprop-2-enyl 2-methylidenebutanoate.

Molecular Properties

Compound Name2-cyanoprop-2-enyl 2-methylidenebutanoate
PubChem CID118216233
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-cyanoprop-2-enyl 2-methylidenebutanoate
SMILESC=C(C#N)COC(=O)C(=C)CC
InChIInChI=1S/C9H11NO2/c1-4-8(3)9(11)12-6-7(2)5-10/h2-4,6H2,1H3
InChIKeyVFNGYZFWFKVCLI-UHFFFAOYSA-N
XLogP1.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.58
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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Related Compounds

2-cyanoprop-2-enyl 2-methylprop-2-enoate
CID 141043475
2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
CID 89042085
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
bis(2-cyanoprop-2-enyl) benzene-1,4-dicarboxylate
CID 21349210
2-(methoxymethyl)prop-2-enenitrile
CID 13279677
prop-2-enyl 2-methylidenebutanoate
CID 12684713
ethene;2-methylidenebutanenitrile
CID 139503600
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
CID 86168566
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enyl 2-methylidenebutanoate?
The IUPAC name of 2-cyanoprop-2-enyl 2-methylidenebutanoate (CID 118216233) is 2-cyanoprop-2-enyl 2-methylidenebutanoate.
What is the SMILES notation for 2-cyanoprop-2-enyl 2-methylidenebutanoate?
The canonical SMILES for 2-cyanoprop-2-enyl 2-methylidenebutanoate is C=C(C#N)COC(=O)C(=C)CC.
What is the InChIKey of 2-cyanoprop-2-enyl 2-methylidenebutanoate?
The InChIKey is VFNGYZFWFKVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-4-8(3)9(11)12-6-7(2)5-10/h2-4,6H2,1H3.
What are the key properties of 2-cyanoprop-2-enyl 2-methylidenebutanoate?
2-cyanoprop-2-enyl 2-methylidenebutanoate has a molecular weight of 165.19 g/mol, XLogP of 1.58, 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-methylidenebutanoate is sourced from PubChem (CID 118216233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).