5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene

C10H6ClF2NO2 — CID 170468380

IUPAC5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(C#CCCCl)cc1F
InChIInChI=1S/C10H6ClF2NO2/c11-4-2-1-3-7-5-8(12)10(14(15)16)9(13)6-7/h5-6H,2,4H2
InChIKeyLRSIWULYAOVAIC-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.85
Rot. Bonds2

About 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene

5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene (PubChem CID 170468380) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
PubChem CID170468380
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(C#CCCCl)cc1F
InChIInChI=1S/C10H6ClF2NO2/c11-4-2-1-3-7-5-8(12)10(14(15)16)9(13)6-7/h5-6H,2,4H2
InChIKeyLRSIWULYAOVAIC-UHFFFAOYSA-N
XLogP2.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 52.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
CID 170467694
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
CID 130055839
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
CID 170466752
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene (CID 170468380) is 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene is O=[N+]([O-])c1c(F)cc(C#CCCCl)cc1F.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene?
The InChIKey is LRSIWULYAOVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-4-2-1-3-7-5-8(12)10(14(15)16)9(13)6-7/h5-6H,2,4H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene?
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene has a molecular weight of 245.61 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene is sourced from PubChem (CID 170468380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).