ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate

C17H14N2O5 — CID 800286

IUPACethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C17H14N2O5/c1-3-23-17(20)12(10-18)8-14-6-7-16(24-14)15-9-13(19(21)22)5-4-11(15)2/h4-9H,3H2,1-2H3/b12-8+
InChIKeyFXIUBQNRLOMMSN-XYOKQWHBSA-N
MW326.31 g/mol
LogP3.63
Rot. Bonds5

About ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate (PubChem CID 800286) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
PubChem CID800286
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Nameethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C17H14N2O5/c1-3-23-17(20)12(10-18)8-14-6-7-16(24-14)15-9-13(19(21)22)5-4-11(15)2/h4-9H,3H2,1-2H3/b12-8+
InChIKeyFXIUBQNRLOMMSN-XYOKQWHBSA-N
XLogP3.63
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 874008
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4684266
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
(Z)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874049
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
ethyl (Z)-2-cyano-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 119056487
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918692

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate (CID 800286) is ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is FXIUBQNRLOMMSN-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-3-23-17(20)12(10-18)8-14-6-7-16(24-14)15-9-13(19(21)22)5-4-11(15)2/h4-9H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 326.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 800286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).