(E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide

C14H12N4O4 — CID 703075

IUPAC(E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1no[n+]([O-])c1COc1ccc(/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C14H12N4O4/c1-9-13(18(20)22-17-9)8-21-12-4-2-10(3-5-12)6-11(7-15)14(16)19/h2-6H,8H2,1H3,(H2,16,19)/b11-6+
InChIKeyARXFVVZIXFXAFC-IZZDOVSWSA-N
MW300.27 g/mol
LogP0.59
Rot. Bonds5

About (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 703075) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide
PubChem CID703075
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name(E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1no[n+]([O-])c1COc1ccc(/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C14H12N4O4/c1-9-13(18(20)22-17-9)8-21-12-4-2-10(3-5-12)6-11(7-15)14(16)19/h2-6H,8H2,1H3,(H2,16,19)/b11-6+
InChIKeyARXFVVZIXFXAFC-IZZDOVSWSA-N
XLogP0.59
TPSA129.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.59
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': 'N_oxide', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide (CID 703075) is (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide is Cc1no[n+]([O-])c1COc1ccc(/C=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is ARXFVVZIXFXAFC-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-9-13(18(20)22-17-9)8-21-12-4-2-10(3-5-12)6-11(7-15)14(16)19/h2-6H,8H2,1H3,(H2,16,19)/b11-6+.
What are the key properties of (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 300.27 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 703075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).