propan-2-yl 4-cyano-2-methylidenebut-3-enoate

C9H11NO2 — CID 54085117

IUPACpropan-2-yl 4-cyano-2-methylidenebut-3-enoate
SMILESC=C(C=CC#N)C(=O)OC(C)C
InChIInChI=1S/C9H11NO2/c1-7(2)12-9(11)8(3)5-4-6-10/h4-5,7H,3H2,1-2H3
InChIKeyMPXFRKWBRBISGF-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.57
Rot. Bonds3

About propan-2-yl 4-cyano-2-methylidenebut-3-enoate

propan-2-yl 4-cyano-2-methylidenebut-3-enoate (PubChem CID 54085117) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is propan-2-yl 4-cyano-2-methylidenebut-3-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-2-methylidenebut-3-enoate
PubChem CID54085117
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namepropan-2-yl 4-cyano-2-methylidenebut-3-enoate
SMILESC=C(C=CC#N)C(=O)OC(C)C
InChIInChI=1S/C9H11NO2/c1-7(2)12-9(11)8(3)5-4-6-10/h4-5,7H,3H2,1-2H3
InChIKeyMPXFRKWBRBISGF-UHFFFAOYSA-N
XLogP1.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.57
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 173357948
tert-butyl prop-2-enoate;4-propan-2-yloxycarbonylpenta-2,4-dienoic acid
CID 88722485
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
propan-2-yl 2-methylprop-2-enoate
CID 146421311
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
4-methylidenehepta-2,5-dienedinitrile
CID 152631146
methyl prop-2-enoate;1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
CID 174770425
propan-2-yl 2-silylprop-2-enoate
CID 173200883
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-2-methylidenebut-3-enoate?
The IUPAC name of propan-2-yl 4-cyano-2-methylidenebut-3-enoate (CID 54085117) is propan-2-yl 4-cyano-2-methylidenebut-3-enoate.
What is the SMILES notation for propan-2-yl 4-cyano-2-methylidenebut-3-enoate?
The canonical SMILES for propan-2-yl 4-cyano-2-methylidenebut-3-enoate is C=C(C=CC#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-cyano-2-methylidenebut-3-enoate?
The InChIKey is MPXFRKWBRBISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(2)12-9(11)8(3)5-4-6-10/h4-5,7H,3H2,1-2H3.
What are the key properties of propan-2-yl 4-cyano-2-methylidenebut-3-enoate?
propan-2-yl 4-cyano-2-methylidenebut-3-enoate has a molecular weight of 165.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-2-methylidenebut-3-enoate is sourced from PubChem (CID 54085117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).