N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide

C13H14N2O4 — CID 170489364

IUPACN-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(C=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4/c1-10(17)14-5-3-2-4-11-6-12(9-16)8-13(7-11)15(18)19/h2,4,6-9H,3,5H2,1H3,(H,14,17)
InChIKeyJGOLZBGETIMIAS-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.95
Rot. Bonds6

About N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide

N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide (PubChem CID 170489364) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
PubChem CID170489364
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC NameN-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(C=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4/c1-10(17)14-5-3-2-4-11-6-12(9-16)8-13(7-11)15(18)19/h2,4,6-9H,3,5H2,1H3,(H,14,17)
InChIKeyJGOLZBGETIMIAS-UHFFFAOYSA-N
XLogP1.95
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide 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

N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
CID 170488639
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489764
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide (CID 170489364) is N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(C=O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide?
The InChIKey is JGOLZBGETIMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-10(17)14-5-3-2-4-11-6-12(9-16)8-13(7-11)15(18)19/h2,4,6-9H,3,5H2,1H3,(H,14,17).
What are the key properties of N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide?
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide has a molecular weight of 262.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).