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

C12H13NO3 — CID 72595600

IUPACpropyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCCCOC(=O)C(C#N)=Cc1ccc(C)o1
InChIInChI=1S/C12H13NO3/c1-3-6-15-12(14)10(8-13)7-11-5-4-9(2)16-11/h4-5,7H,3,6H2,1-2H3
InChIKeyAABUBCQZDZNZAN-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.45
Rot. Bonds4

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

propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 72595600) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID72595600
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namepropyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCCCOC(=O)C(C#N)=Cc1ccc(C)o1
InChIInChI=1S/C12H13NO3/c1-3-6-15-12(14)10(8-13)7-11-5-4-9(2)16-11/h4-5,7H,3,6H2,1-2H3
InChIKeyAABUBCQZDZNZAN-UHFFFAOYSA-N
XLogP2.45
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 70542733
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 3599757
heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5221844
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate
CID 138377011
propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 177388981

Frequently Asked Questions

What is the IUPAC name of propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate (CID 72595600) is propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate is CCCOC(=O)C(C#N)=Cc1ccc(C)o1.
What is the InChIKey of propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is AABUBCQZDZNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-6-15-12(14)10(8-13)7-11-5-4-9(2)16-11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 72595600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).