2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol

C10H9ClFNO3 — CID 170499805

IUPAC2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(F)cc(C=CCCCl)c1O
InChIInChI=1S/C10H9ClFNO3/c11-4-2-1-3-7-5-8(12)6-9(10(7)14)13(15)16/h1,3,5-6,14H,2,4H2
InChIKeyYGFYQRZLMIYTBP-UHFFFAOYSA-N
MW245.64 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol

2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol (PubChem CID 170499805) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
PubChem CID170499805
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(F)cc(C=CCCCl)c1O
InChIInChI=1S/C10H9ClFNO3/c11-4-2-1-3-7-5-8(12)6-9(10(7)14)13(15)16/h1,3,5-6,14H,2,4H2
InChIKeyYGFYQRZLMIYTBP-UHFFFAOYSA-N
XLogP3.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170796810
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
4-fluoro-2-(hydroxymethyl)-6-nitrophenol
CID 117280586
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
CID 170499502
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 53441697
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
4-fluoro-2-nitro-6-(trifluoromethyl)phenol
CID 69400502

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol?
The IUPAC name of 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol (CID 170499805) is 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol is O=[N+]([O-])c1cc(F)cc(C=CCCCl)c1O.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol?
The InChIKey is YGFYQRZLMIYTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-4-2-1-3-7-5-8(12)6-9(10(7)14)13(15)16/h1,3,5-6,14H,2,4H2.
What are the key properties of 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol?
2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol has a molecular weight of 245.64 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol is sourced from PubChem (CID 170499805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).