3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile

C19H11ClN2O3 — CID 3392732

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11ClN2O3/c20-16-6-4-13(5-7-16)19-9-8-18(25-19)11-15(12-21)14-2-1-3-17(10-14)22(23)24/h1-11H
InChIKeyKTUMKCNJTVPIOO-UHFFFAOYSA-N
MW350.76 g/mol
LogP5.57
Rot. Bonds4

About 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3392732) has the molecular formula C19H11ClN2O3 and a molecular weight of 350.76 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3392732
Molecular FormulaC19H11ClN2O3
Molecular Weight350.76 g/mol
Exact Mass350.05
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11ClN2O3/c20-16-6-4-13(5-7-16)19-9-8-18(25-19)11-15(12-21)14-2-1-3-17(10-14)22(23)24/h1-11H
InChIKeyKTUMKCNJTVPIOO-UHFFFAOYSA-N
XLogP5.57
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647
2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 2951942
(E)-2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 2219169
2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 974329

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 3392732) is 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc(Cl)cc2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is KTUMKCNJTVPIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN2O3/c20-16-6-4-13(5-7-16)19-9-8-18(25-19)11-15(12-21)14-2-1-3-17(10-14)22(23)24/h1-11H.
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 350.76 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3392732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).