4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide

C10H8ClFN2O3 — CID 170798570

IUPAC4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H8ClFN2O3/c11-7-5-9(14(16)17)8(12)4-6(7)2-1-3-10(13)15/h1-2,4-5H,3H2,(H2,13,15)
InChIKeyFWIYWYVEPMFEND-UHFFFAOYSA-N
MW258.64 g/mol
LogP2.28
Rot. Bonds4

About 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide

4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide (PubChem CID 170798570) has the molecular formula C10H8ClFN2O3 and a molecular weight of 258.64 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
PubChem CID170798570
Molecular FormulaC10H8ClFN2O3
Molecular Weight258.64 g/mol
Exact Mass258.02
IUPAC Name4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
SMILESNC(=O)CC=Cc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H8ClFN2O3/c11-7-5-9(14(16)17)8(12)4-6(7)2-1-3-10(13)15/h1-2,4-5H,3H2,(H2,13,15)
InChIKeyFWIYWYVEPMFEND-UHFFFAOYSA-N
XLogP2.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572
4-(3-fluoro-2-nitrophenyl)but-3-enamide
CID 170798325
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
4-(2-chloro-5-hydroxyphenyl)but-3-enamide
CID 170797475
4-(4-chloro-2-fluoro-5-methylphenyl)but-3-enamide
CID 170797729
4-(3,5-dichloro-4-fluorophenyl)but-3-enamide
CID 170797705
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
CID 170798796
4-(2-amino-4-chlorophenyl)but-3-enamide
CID 170797583
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170799023
4-(4-bromo-2,5-difluorophenyl)but-3-enamide
CID 170798989
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide?
The IUPAC name of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide (CID 170798570) is 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide is NC(=O)CC=Cc1cc(F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide?
The InChIKey is FWIYWYVEPMFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O3/c11-7-5-9(14(16)17)8(12)4-6(7)2-1-3-10(13)15/h1-2,4-5H,3H2,(H2,13,15).
What are the key properties of 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide?
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide has a molecular weight of 258.64 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide is sourced from PubChem (CID 170798570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).