2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide

C10H9N3O5 — CID 67899733

IUPAC2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCN(C)C(=O)C(C#N)=C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H9N3O5/c1-12(2)10(15)6(5-11)9(14)7-3-4-8(18-7)13(16)17/h3-4,14H,1-2H3
InChIKeyHROHZHFHGFOVKN-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.07
Rot. Bonds3

About 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide

2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 67899733) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID67899733
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCN(C)C(=O)C(C#N)=C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H9N3O5/c1-12(2)10(15)6(5-11)9(14)7-3-4-8(18-7)13(16)17/h3-4,14H,1-2H3
InChIKeyHROHZHFHGFOVKN-UHFFFAOYSA-N
XLogP1.07
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
CID 54716787
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
N-(4-cyanophenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 62983455
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
CID 3312705
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
2-cyano-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]acetamide
CID 5331214
N-(4-hydroxyphenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 28739301
(4S)-N,N-dimethyl-3-(5-nitrofuran-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95174309
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 67899733) is 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide is CN(C)C(=O)C(C#N)=C(O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is HROHZHFHGFOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-12(2)10(15)6(5-11)9(14)7-3-4-8(18-7)13(16)17/h3-4,14H,1-2H3.
What are the key properties of 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 251.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 67899733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).