prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate

C12H11NO3 — CID 76862594

IUPACprop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESC=CCOC(=O)C(C#N)=Cc1ccc(C)o1
InChIInChI=1S/C12H11NO3/c1-3-6-15-12(14)10(8-13)7-11-5-4-9(2)16-11/h3-5,7H,1,6H2,2H3
InChIKeyQNOXTQYGEOVSMT-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.22
Rot. Bonds4

About prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate

prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 76862594) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID76862594
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameprop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESC=CCOC(=O)C(C#N)=Cc1ccc(C)o1
InChIInChI=1S/C12H11NO3/c1-3-6-15-12(14)10(8-13)7-11-5-4-9(2)16-11/h3-5,7H,1,6H2,2H3
InChIKeyQNOXTQYGEOVSMT-UHFFFAOYSA-N
XLogP2.22
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 705015

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate (CID 76862594) is prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate is C=CCOC(=O)C(C#N)=Cc1ccc(C)o1.
What is the InChIKey of prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is QNOXTQYGEOVSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-6-15-12(14)10(8-13)7-11-5-4-9(2)16-11/h3-5,7H,1,6H2,2H3.
What are the key properties of prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 217.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 76862594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).