2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene

C9H7ClFNO2 — CID 169477708

IUPAC2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c(C=CCCl)c1
InChIInChI=1S/C9H7ClFNO2/c10-5-1-2-7-6-8(12(13)14)3-4-9(7)11/h1-4,6H,5H2
InChIKeyIHQGNBSETSDBHT-UHFFFAOYSA-N
MW215.61 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene

2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene (PubChem CID 169477708) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
PubChem CID169477708
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)c(C=CCCl)c1
InChIInChI=1S/C9H7ClFNO2/c10-5-1-2-7-6-8(12(13)14)3-4-9(7)11/h1-4,6H,5H2
InChIKeyIHQGNBSETSDBHT-UHFFFAOYSA-N
XLogP2.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(3-azidoprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169462122
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
CID 169477652
5-(3-chloroprop-1-enyl)-1,3-difluoro-2-nitrobenzene
CID 169477951
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
2-(3-chloroprop-1-enyl)-1-fluoro-4-methoxybenzene
CID 169477196
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
CID 81429757
3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene?
The IUPAC name of 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene (CID 169477708) is 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene.
What is the SMILES notation for 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene?
The canonical SMILES for 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene is O=[N+]([O-])c1ccc(F)c(C=CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene?
The InChIKey is IHQGNBSETSDBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-5-1-2-7-6-8(12(13)14)3-4-9(7)11/h1-4,6H,5H2.
What are the key properties of 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene?
2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene has a molecular weight of 215.61 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene is sourced from PubChem (CID 169477708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).