N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide

C12H13FN2O3 — CID 170489087

IUPACN-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O3/c1-9(16)14-7-3-2-4-10-8-11(15(17)18)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3,(H,14,16)
InChIKeyIHJVUOPVDBKBSO-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.27
Rot. Bonds5

About N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide

N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide (PubChem CID 170489087) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
PubChem CID170489087
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC NameN-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O3/c1-9(16)14-7-3-2-4-10-8-11(15(17)18)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3,(H,14,16)
InChIKeyIHJVUOPVDBKBSO-UHFFFAOYSA-N
XLogP2.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.27
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-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
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-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
CID 170488639
2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169477708
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
N-[4-(2-cyano-4-fluorophenyl)but-3-enyl]acetamide
CID 170488687
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide (CID 170489087) is N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide?
The InChIKey is IHJVUOPVDBKBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-9(16)14-7-3-2-4-10-8-11(15(17)18)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3,(H,14,16).
What are the key properties of N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide?
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide has a molecular weight of 252.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).