2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile

C18H17N3O3 — CID 974329

IUPAC2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O3/c19-13-15(14-5-4-6-16(11-14)21(22)23)12-17-7-8-18(24-17)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2
InChIKeyOZVIFPUSAHJSGT-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.24
Rot. Bonds4

About 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile

2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile (PubChem CID 974329) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
PubChem CID974329
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(N2CCCCC2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O3/c19-13-15(14-5-4-6-16(11-14)21(22)23)12-17-7-8-18(24-17)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2
InChIKeyOZVIFPUSAHJSGT-UHFFFAOYSA-N
XLogP4.24
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'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

(E)-2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 2219169
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4693308
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(Z)-2-(4-chlorophenyl)-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 1278953
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202721

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile (CID 974329) is 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(N2CCCCC2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile?
The InChIKey is OZVIFPUSAHJSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-13-15(14-5-4-6-16(11-14)21(22)23)12-17-7-8-18(24-17)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2.
What are the key properties of 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile?
2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile has a molecular weight of 323.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 974329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).