2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C19H17N3O5 — CID 71952565

IUPAC2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCC1CCCO1
InChIInChI=1S/C19H17N3O5/c20-11-14(19(23)21-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-15(9-13)22(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,21,23)
InChIKeyBCKFUPVRJBWFBE-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.06
Rot. Bonds6

About 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 71952565) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID71952565
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCC1CCCO1
InChIInChI=1S/C19H17N3O5/c20-11-14(19(23)21-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-15(9-13)22(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,21,23)
InChIKeyBCKFUPVRJBWFBE-UHFFFAOYSA-N
XLogP3.06
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
CID 2218040
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3128896
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 6384496
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117826
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 71952565) is 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is BCKFUPVRJBWFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c20-11-14(19(23)21-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-15(9-13)22(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,21,23).
What are the key properties of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 367.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71952565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).