3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

C20H11ClN4O6 — CID 3326557

IUPAC3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H11ClN4O6/c21-16-10-13(24(27)28)5-7-15(16)19-8-6-14(31-19)9-12(11-22)20(26)23-17-3-1-2-4-18(17)25(29)30/h1-10H,(H,23,26)
InChIKeyYRYOBBCFQSDLSO-UHFFFAOYSA-N
MW438.78 g/mol
LogP4.96
Rot. Bonds6

About 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 3326557) has the molecular formula C20H11ClN4O6 and a molecular weight of 438.78 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
PubChem CID3326557
Molecular FormulaC20H11ClN4O6
Molecular Weight438.78 g/mol
Exact Mass438.04
IUPAC Name3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H11ClN4O6/c21-16-10-13(24(27)28)5-7-15(16)19-8-6-14(31-19)9-12(11-22)20(26)23-17-3-1-2-4-18(17)25(29)30/h1-10H,(H,23,26)
InChIKeyYRYOBBCFQSDLSO-UHFFFAOYSA-N
XLogP4.96
TPSA152.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.78
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1128259
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170911967
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide (CID 3326557) is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is YRYOBBCFQSDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN4O6/c21-16-10-13(24(27)28)5-7-15(16)19-8-6-14(31-19)9-12(11-22)20(26)23-17-3-1-2-4-18(17)25(29)30/h1-10H,(H,23,26).
What are the key properties of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide?
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 438.78 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3326557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).