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

C20H12N4O6 — CID 18863676

IUPAC(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H12N4O6/c21-12-14(20(25)22-17-6-1-2-7-18(17)24(28)29)11-16-8-9-19(30-16)13-4-3-5-15(10-13)23(26)27/h1-11H,(H,22,25)/b14-11+
InChIKeyQTZGUHMNROPUQI-SDNWHVSQSA-N
MW404.34 g/mol
LogP4.31
Rot. Bonds6

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

(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 18863676) has the molecular formula C20H12N4O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID18863676
Molecular FormulaC20H12N4O6
Molecular Weight404.34 g/mol
Exact Mass404.08
IUPAC Name(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H12N4O6/c21-12-14(20(25)22-17-6-1-2-7-18(17)24(28)29)11-16-8-9-19(30-16)13-4-3-5-15(10-13)23(26)27/h1-11H,(H,22,25)/b14-11+
InChIKeyQTZGUHMNROPUQI-SDNWHVSQSA-N
XLogP4.31
TPSA152.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.31
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

methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 7025592
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (CID 18863676) is (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is QTZGUHMNROPUQI-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H12N4O6/c21-12-14(20(25)22-17-6-1-2-7-18(17)24(28)29)11-16-8-9-19(30-16)13-4-3-5-15(10-13)23(26)27/h1-11H,(H,22,25)/b14-11+.
What are the key properties of (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 404.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 18863676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).