1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene

C9H6Cl2FNO3 — CID 139226434

IUPAC1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(OC/C=C/Cl)c(Cl)cc1F
InChIInChI=1S/C9H6Cl2FNO3/c10-2-1-3-16-9-5-8(13(14)15)7(12)4-6(9)11/h1-2,4-5H,3H2/b2-1+
InChIKeyWJJFXVBMRHCVFV-OWOJBTEDSA-N
MW266.06 g/mol
LogP3.52
Rot. Bonds4

About 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene

1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene (PubChem CID 139226434) has the molecular formula C9H6Cl2FNO3 and a molecular weight of 266.06 g/mol. Its IUPAC name is 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene
PubChem CID139226434
Molecular FormulaC9H6Cl2FNO3
Molecular Weight266.06 g/mol
Exact Mass264.97
IUPAC Name1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(OC/C=C/Cl)c(Cl)cc1F
InChIInChI=1S/C9H6Cl2FNO3/c10-2-1-3-16-9-5-8(13(14)15)7(12)4-6(9)11/h1-2,4-5H,3H2/b2-1+
InChIKeyWJJFXVBMRHCVFV-OWOJBTEDSA-N
XLogP3.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.06
LogP ≤ 53.52
H-Bond Donors ≤ 50
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

N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide
CID 139226474
4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluoroaniline
CID 139226452
1-chloro-2-(1-chloroprop-1-en-2-yloxy)-5-fluoro-4-nitrobenzene
CID 57043864
1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
CID 170769064
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779
3-[(2-chloro-5-fluoro-4-nitrophenoxy)methyl]oxetane
CID 166538283
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
2-amino-3-(2-chloro-5-fluoro-4-nitrophenoxy)propanamide
CID 114280424
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene (CID 139226434) is 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene is O=[N+]([O-])c1cc(OC/C=C/Cl)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene?
The InChIKey is WJJFXVBMRHCVFV-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6Cl2FNO3/c10-2-1-3-16-9-5-8(13(14)15)7(12)4-6(9)11/h1-2,4-5H,3H2/b2-1+.
What are the key properties of 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene?
1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene has a molecular weight of 266.06 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(E)-3-chloroprop-2-enoxy]-5-fluoro-4-nitrobenzene is sourced from PubChem (CID 139226434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).