4-chloro-5-fluoro-3-nitrobenzene-1,2-diol

C6H3ClFNO4 — CID 88756964

IUPAC4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc(F)c1Cl
InChIInChI=1S/C6H3ClFNO4/c7-4-2(8)1-3(10)6(11)5(4)9(12)13/h1,10-11H
InChIKeyHFTJHWZCYVPIAR-UHFFFAOYSA-N
MW207.54 g/mol
LogP1.80
Rot. Bonds1

About 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol

4-chloro-5-fluoro-3-nitrobenzene-1,2-diol (PubChem CID 88756964) has the molecular formula C6H3ClFNO4 and a molecular weight of 207.54 g/mol. Its IUPAC name is 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
PubChem CID88756964
Molecular FormulaC6H3ClFNO4
Molecular Weight207.54 g/mol
Exact Mass206.97
IUPAC Name4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc(F)c1Cl
InChIInChI=1S/C6H3ClFNO4/c7-4-2(8)1-3(10)6(11)5(4)9(12)13/h1,10-11H
InChIKeyHFTJHWZCYVPIAR-UHFFFAOYSA-N
XLogP1.80
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
6-chloro-7-fluoro-1,4-dihydroxy-5-nitroquinoxaline-2,3-dione
CID 70063138
2-chloro-7-nitro-1-benzothiophene-5,6-diol
CID 141328142
2,3,6-trichloro-7-fluoro-5-nitroquinoxaline
CID 22097048
3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 169031222
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
4-chloro-3,5-difluoro-N-methyl-2-nitroaniline
CID 122497392
3-bromo-4-chloro-5-fluorobenzene-1,2-diol
CID 84702773
3-fluoro-2,6-dinitronaphthalene-1,5-diol
CID 174974436
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol?
The IUPAC name of 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol (CID 88756964) is 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol?
The canonical SMILES for 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1c(O)c(O)cc(F)c1Cl.
What is the InChIKey of 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol?
The InChIKey is HFTJHWZCYVPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFNO4/c7-4-2(8)1-3(10)6(11)5(4)9(12)13/h1,10-11H.
What are the key properties of 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol?
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol has a molecular weight of 207.54 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 88756964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).