methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C9H7NO3 — CID 5467940

IUPACmethyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccco1
InChIInChI=1S/C9H7NO3/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+
InChIKeyKRGNLCAXPGOHQH-FNORWQNLSA-N
MW177.16 g/mol
LogP1.36
Rot. Bonds2

About methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 5467940) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID5467940
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccco1
InChIInChI=1S/C9H7NO3/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+
InChIKeyKRGNLCAXPGOHQH-FNORWQNLSA-N
XLogP1.36
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.36
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

ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560112
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560149
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560069
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914483
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914514
(E)-2-cyano-3-(furan-2-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 954076
(Z)-2-cyano-3-(furan-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40543296
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914478
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 5467940) is methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ccco1.
What is the InChIKey of methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is KRGNLCAXPGOHQH-FNORWQNLSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-9(11)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3/b7-5+.
What are the key properties of methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 177.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 5467940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).