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

C17H14ClN3O4 — CID 7333579

IUPAC(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H14ClN3O4/c1-10(2)20-17(22)11(9-19)7-13-4-6-16(25-13)14-5-3-12(18)8-15(14)21(23)24/h3-8,10H,1-2H3,(H,20,22)/b11-7+
InChIKeyJFJLLXJDKCQDFU-YRNVUSSQSA-N
MW359.77 g/mol
LogP3.94
Rot. Bonds5

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

(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 7333579) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID7333579
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H14ClN3O4/c1-10(2)20-17(22)11(9-19)7-13-4-6-16(25-13)14-5-3-12(18)8-15(14)21(23)24/h3-8,10H,1-2H3,(H,20,22)/b11-7+
InChIKeyJFJLLXJDKCQDFU-YRNVUSSQSA-N
XLogP3.94
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 6932977
2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 789763
N'-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351695
(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238508
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 3517878
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 4710451
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333580

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 7333579) is (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is JFJLLXJDKCQDFU-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-10(2)20-17(22)11(9-19)7-13-4-6-16(25-13)14-5-3-12(18)8-15(14)21(23)24/h3-8,10H,1-2H3,(H,20,22)/b11-7+.
What are the key properties of (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 359.77 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 7333579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).