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

C19H10Cl2N2O3 — CID 2964036

IUPAC3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H10Cl2N2O3/c20-17-6-4-13(10-18(17)21)19-7-5-16(26-19)9-14(11-22)12-2-1-3-15(8-12)23(24)25/h1-10H
InChIKeyAUHJILWGNRHBES-UHFFFAOYSA-N
MW385.21 g/mol
LogP6.23
Rot. Bonds4

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

3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2964036) has the molecular formula C19H10Cl2N2O3 and a molecular weight of 385.21 g/mol. Its IUPAC name is 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2964036
Molecular FormulaC19H10Cl2N2O3
Molecular Weight385.21 g/mol
Exact Mass384.01
IUPAC Name3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H10Cl2N2O3/c20-17-6-4-13(10-18(17)21)19-7-5-16(26-19)9-14(11-22)12-2-1-3-15(8-12)23(24)25/h1-10H
InChIKeyAUHJILWGNRHBES-UHFFFAOYSA-N
XLogP6.23
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.21
LogP ≤ 56.23
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-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
(E)-2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 2219169

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 2964036) is 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is AUHJILWGNRHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N2O3/c20-17-6-4-13(10-18(17)21)19-7-5-16(26-19)9-14(11-22)12-2-1-3-15(8-12)23(24)25/h1-10H.
What are the key properties of 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 385.21 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2964036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).