1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene

C18H13ClFNO2 — CID 177075922

IUPAC1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C2=CCCC=C2c2ccccc2Cl)c1F
InChIInChI=1S/C18H13ClFNO2/c19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23/h3-11H,1-2H2
InChIKeyAWFJRSLWORGEDS-UHFFFAOYSA-N
MW329.76 g/mol
LogP5.65
Rot. Bonds3

About 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene

1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene (PubChem CID 177075922) has the molecular formula C18H13ClFNO2 and a molecular weight of 329.76 g/mol. Its IUPAC name is 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
PubChem CID177075922
Molecular FormulaC18H13ClFNO2
Molecular Weight329.76 g/mol
Exact Mass329.06
IUPAC Name1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C2=CCCC=C2c2ccccc2Cl)c1F
InChIInChI=1S/C18H13ClFNO2/c19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23/h3-11H,1-2H2
InChIKeyAWFJRSLWORGEDS-UHFFFAOYSA-N
XLogP5.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.76
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
CID 134620271
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene
CID 164961797
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
5-(2-nitrophenyl)-2,3-dihydropyran-6-one
CID 121219341
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
2-fluoro-3-nitrobenzenethiol
CID 150966196

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene (CID 177075922) is 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene is O=[N+]([O-])c1cccc(C2=CCCC=C2c2ccccc2Cl)c1F.
What is the InChIKey of 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene?
The InChIKey is AWFJRSLWORGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2/c19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23/h3-11H,1-2H2.
What are the key properties of 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene?
1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene has a molecular weight of 329.76 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 177075922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).