trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile

C17H12N2O3 — CID 141139260

IUPACtrans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3ccco3)C2(C#N)C#N)cc1
InChIInChI=1S/C17H12N2O3/c1-21-12-6-4-11(5-7-12)14-15(17(14,9-18)10-19)16(20)13-3-2-8-22-13/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyKSBLNHQMHYPVRG-LSDHHAIUSA-N
MW292.29 g/mol
LogP2.92
Rot. Bonds4

About trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile

trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 141139260) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Nametrans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID141139260
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Nametrans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
SMILESCOc1ccc([C@H]2[C@H](C(=O)c3ccco3)C2(C#N)C#N)cc1
InChIInChI=1S/C17H12N2O3/c1-21-12-6-4-11(5-7-12)14-15(17(14,9-18)10-19)16(20)13-3-2-8-22-13/h2-8,14-15H,1H3/t14-,15+/m0/s1
InChIKeyKSBLNHQMHYPVRG-LSDHHAIUSA-N
XLogP2.92
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile (CID 141139260) is trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile is COc1ccc([C@H]2[C@H](C(=O)c3ccco3)C2(C#N)C#N)cc1.
What is the InChIKey of trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is KSBLNHQMHYPVRG-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-21-12-6-4-11(5-7-12)14-15(17(14,9-18)10-19)16(20)13-3-2-8-22-13/h2-8,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile?
trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 292.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 141139260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).