3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol

C9H9ClFNO4 — CID 171862483

IUPAC3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1cccc(C(O)C(O)CCl)c1F
InChIInChI=1S/C9H9ClFNO4/c10-4-7(13)9(14)5-2-1-3-6(8(5)11)12(15)16/h1-3,7,9,13-14H,4H2
InChIKeyXFLRYGHSMPMALE-UHFFFAOYSA-N
MW249.62 g/mol
LogP1.37
Rot. Bonds4

About 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol

3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol (PubChem CID 171862483) has the molecular formula C9H9ClFNO4 and a molecular weight of 249.62 g/mol. Its IUPAC name is 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
PubChem CID171862483
Molecular FormulaC9H9ClFNO4
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1cccc(C(O)C(O)CCl)c1F
InChIInChI=1S/C9H9ClFNO4/c10-4-7(13)9(14)5-2-1-3-6(8(5)11)12(15)16/h1-3,7,9,13-14H,4H2
InChIKeyXFLRYGHSMPMALE-UHFFFAOYSA-N
XLogP1.37
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
3-chloro-1-(2-nitro-3-pyridinyl)propane-1,2-diol
CID 171862021
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
2-fluoro-3-nitrobenzenethiol
CID 150966196
(2-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methanol
CID 45103211

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol (CID 171862483) is 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol is O=[N+]([O-])c1cccc(C(O)C(O)CCl)c1F.
What is the InChIKey of 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol?
The InChIKey is XFLRYGHSMPMALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO4/c10-4-7(13)9(14)5-2-1-3-6(8(5)11)12(15)16/h1-3,7,9,13-14H,4H2.
What are the key properties of 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol?
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol has a molecular weight of 249.62 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171862483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).