3-methoxy-N-(3-nitrophenyl)but-2-enamide

C11H12N2O4 — CID 54522333

IUPAC3-methoxy-N-(3-nitrophenyl)but-2-enamide
SMILESCOC(C)=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4/c1-8(17-2)6-11(14)12-9-4-3-5-10(7-9)13(15)16/h3-7H,1-2H3,(H,12,14)
InChIKeyYQRNQWDFFVODOQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.08
Rot. Bonds4

About 3-methoxy-N-(3-nitrophenyl)but-2-enamide

3-methoxy-N-(3-nitrophenyl)but-2-enamide (PubChem CID 54522333) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-methoxy-N-(3-nitrophenyl)but-2-enamide.

Molecular Properties

Compound Name3-methoxy-N-(3-nitrophenyl)but-2-enamide
PubChem CID54522333
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-methoxy-N-(3-nitrophenyl)but-2-enamide
SMILESCOC(C)=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4/c1-8(17-2)6-11(14)12-9-4-3-5-10(7-9)13(15)16/h3-7H,1-2H3,(H,12,14)
InChIKeyYQRNQWDFFVODOQ-UHFFFAOYSA-N
XLogP2.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

Analyze 3-methoxy-N-(3-nitrophenyl)but-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

Related Compounds

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 963710
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
2-methyl-N-(3-nitrophenyl)pent-2-enamide
CID 75895988
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959
methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9070855
(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
CID 21445123
(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 45051319
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-nitrophenyl)but-2-enamide?
The IUPAC name of 3-methoxy-N-(3-nitrophenyl)but-2-enamide (CID 54522333) is 3-methoxy-N-(3-nitrophenyl)but-2-enamide.
What is the SMILES notation for 3-methoxy-N-(3-nitrophenyl)but-2-enamide?
The canonical SMILES for 3-methoxy-N-(3-nitrophenyl)but-2-enamide is COC(C)=CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-(3-nitrophenyl)but-2-enamide?
The InChIKey is YQRNQWDFFVODOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-8(17-2)6-11(14)12-9-4-3-5-10(7-9)13(15)16/h3-7H,1-2H3,(H,12,14).
What are the key properties of 3-methoxy-N-(3-nitrophenyl)but-2-enamide?
3-methoxy-N-(3-nitrophenyl)but-2-enamide has a molecular weight of 236.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-nitrophenyl)but-2-enamide is sourced from PubChem (CID 54522333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).