propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate

C12H13NO3 — CID 679324

IUPACpropan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OC(C)C)o1
InChIInChI=1S/C12H13NO3/c1-8(2)15-12(14)10(7-13)6-11-5-4-9(3)16-11/h4-6,8H,1-3H3/b10-6+
InChIKeyKZHNJOMZLARQGE-UXBLZVDNSA-N
MW219.24 g/mol
LogP2.45
Rot. Bonds3

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

propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 679324) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID679324
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namepropan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OC(C)C)o1
InChIInChI=1S/C12H13NO3/c1-8(2)15-12(14)10(7-13)6-11-5-4-9(3)16-11/h4-6,8H,1-3H3/b10-6+
InChIKeyKZHNJOMZLARQGE-UXBLZVDNSA-N
XLogP2.45
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-methylfuran-2-yl)prop-2-enoate
CID 72595600
2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 840901
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 17373348
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
(Z)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 27493123
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738795
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate (CID 679324) is propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OC(C)C)o1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is KZHNJOMZLARQGE-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)15-12(14)10(7-13)6-11-5-4-9(3)16-11/h4-6,8H,1-3H3/b10-6+.
What are the key properties of propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate?
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 679324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).