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

C12H14N2O3 — CID 170488748

IUPACN-[4-(4-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3/c1-10(15)13-9-3-2-4-11-5-7-12(8-6-11)14(16)17/h2,4-8H,3,9H2,1H3,(H,13,15)
InChIKeyYKGFXXLDMUTOEE-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.13
Rot. Bonds5

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

N-[4-(4-nitrophenyl)but-3-enyl]acetamide (PubChem CID 170488748) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)but-3-enyl]acetamide
PubChem CID170488748
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC NameN-[4-(4-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3/c1-10(15)13-9-3-2-4-11-5-7-12(8-6-11)14(16)17/h2,4-8H,3,9H2,1H3,(H,13,15)
InChIKeyYKGFXXLDMUTOEE-UHFFFAOYSA-N
XLogP2.13
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
CID 170488639
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172
N-[4-(4-acetamidobut-1-enyl)phenyl]-3-oxobutanamide
CID 170489616
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-nitrophenyl)but-3-enyl]acetamide (CID 170488748) is N-[4-(4-nitrophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-nitrophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(4-nitrophenyl)but-3-enyl]acetamide?
The InChIKey is YKGFXXLDMUTOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-10(15)13-9-3-2-4-11-5-7-12(8-6-11)14(16)17/h2,4-8H,3,9H2,1H3,(H,13,15).
What are the key properties of N-[4-(4-nitrophenyl)but-3-enyl]acetamide?
N-[4-(4-nitrophenyl)but-3-enyl]acetamide has a molecular weight of 234.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).