prop-2-enyl 3-cyanoprop-2-enoate

C7H7NO2 — CID 54340551

IUPACprop-2-enyl 3-cyanoprop-2-enoate
SMILESC=CCOC(=O)C=CC#N
InChIInChI=1S/C7H7NO2/c1-2-6-10-7(9)4-3-5-8/h2-4H,1,6H2
InChIKeyTYQHLLDEACRYGL-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.80
Rot. Bonds3

About prop-2-enyl 3-cyanoprop-2-enoate

prop-2-enyl 3-cyanoprop-2-enoate (PubChem CID 54340551) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is prop-2-enyl 3-cyanoprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 3-cyanoprop-2-enoate
PubChem CID54340551
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Nameprop-2-enyl 3-cyanoprop-2-enoate
SMILESC=CCOC(=O)C=CC#N
InChIInChI=1S/C7H7NO2/c1-2-6-10-7(9)4-3-5-8/h2-4H,1,6H2
InChIKeyTYQHLLDEACRYGL-UHFFFAOYSA-N
XLogP0.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
prop-2-enyl (Z)-3-bromoprop-2-enoate
CID 14906233
4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
CID 88748858
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
methane;prop-2-enyl prop-2-enoate
CID 87568259
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
CID 173434680
nonyl 3-cyanoprop-2-enoate
CID 87530180
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
bis(prop-2-enyl) (Z)-but-2-enedioate;(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 119024225
prop-2-enyl 4-formyloxybut-2-enoate
CID 173056618

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-cyanoprop-2-enoate?
The IUPAC name of prop-2-enyl 3-cyanoprop-2-enoate (CID 54340551) is prop-2-enyl 3-cyanoprop-2-enoate.
What is the SMILES notation for prop-2-enyl 3-cyanoprop-2-enoate?
The canonical SMILES for prop-2-enyl 3-cyanoprop-2-enoate is C=CCOC(=O)C=CC#N.
What is the InChIKey of prop-2-enyl 3-cyanoprop-2-enoate?
The InChIKey is TYQHLLDEACRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-2-6-10-7(9)4-3-5-8/h2-4H,1,6H2.
What are the key properties of prop-2-enyl 3-cyanoprop-2-enoate?
prop-2-enyl 3-cyanoprop-2-enoate has a molecular weight of 137.14 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-cyanoprop-2-enoate is sourced from PubChem (CID 54340551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).