3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one

C15H9ClFNO4 — CID 11782227

IUPAC3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one
SMILESO=C1c2ccccc2OC(c2ccc(F)cc2)C1(Cl)[N+](=O)[O-]
InChIInChI=1S/C15H9ClFNO4/c16-15(18(20)21)13(19)11-3-1-2-4-12(11)22-14(15)9-5-7-10(17)8-6-9/h1-8,14H
InChIKeyIDLAQDVABUBRTA-UHFFFAOYSA-N
MW321.69 g/mol
LogP3.35
Rot. Bonds2

About 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one

3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one (PubChem CID 11782227) has the molecular formula C15H9ClFNO4 and a molecular weight of 321.69 g/mol. Its IUPAC name is 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one.

Molecular Properties

Compound Name3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one
PubChem CID11782227
Molecular FormulaC15H9ClFNO4
Molecular Weight321.69 g/mol
Exact Mass321.02
IUPAC Name3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one
SMILESO=C1c2ccccc2OC(c2ccc(F)cc2)C1(Cl)[N+](=O)[O-]
InChIInChI=1S/C15H9ClFNO4/c16-15(18(20)21)13(19)11-3-1-2-4-12(11)22-14(15)9-5-7-10(17)8-6-9/h1-8,14H
InChIKeyIDLAQDVABUBRTA-UHFFFAOYSA-N
XLogP3.35
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one?
The IUPAC name of 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one (CID 11782227) is 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one.
What is the SMILES notation for 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one?
The canonical SMILES for 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one is O=C1c2ccccc2OC(c2ccc(F)cc2)C1(Cl)[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one?
The InChIKey is IDLAQDVABUBRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO4/c16-15(18(20)21)13(19)11-3-1-2-4-12(11)22-14(15)9-5-7-10(17)8-6-9/h1-8,14H.
What are the key properties of 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one?
3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one has a molecular weight of 321.69 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-fluorophenyl)-3-nitro-2H-chromen-4-one is sourced from PubChem (CID 11782227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).