4-(4-fluoroanilino)-3-nitrochromen-2-one

C15H9FN2O4 — CID 1420890

IUPAC4-(4-fluoroanilino)-3-nitrochromen-2-one
SMILESO=c1oc2ccccc2c(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H9FN2O4/c16-9-5-7-10(8-6-9)17-13-11-3-1-2-4-12(11)22-15(19)14(13)18(20)21/h1-8,17H
InChIKeyNSVSEWGRISHYRM-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.58
Rot. Bonds3

About 4-(4-fluoroanilino)-3-nitrochromen-2-one

4-(4-fluoroanilino)-3-nitrochromen-2-one (PubChem CID 1420890) has the molecular formula C15H9FN2O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-(4-fluoroanilino)-3-nitrochromen-2-one
PubChem CID1420890
Molecular FormulaC15H9FN2O4
Molecular Weight300.25 g/mol
Exact Mass300.05
IUPAC Name4-(4-fluoroanilino)-3-nitrochromen-2-one
SMILESO=c1oc2ccccc2c(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H9FN2O4/c16-9-5-7-10(8-6-9)17-13-11-3-1-2-4-12(11)22-15(19)14(13)18(20)21/h1-8,17H
InChIKeyNSVSEWGRISHYRM-UHFFFAOYSA-N
XLogP3.58
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 4-(4-fluoroanilino)-3-nitrochromen-2-one?
The IUPAC name of 4-(4-fluoroanilino)-3-nitrochromen-2-one (CID 1420890) is 4-(4-fluoroanilino)-3-nitrochromen-2-one.
What is the SMILES notation for 4-(4-fluoroanilino)-3-nitrochromen-2-one?
The canonical SMILES for 4-(4-fluoroanilino)-3-nitrochromen-2-one is O=c1oc2ccccc2c(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(4-fluoroanilino)-3-nitrochromen-2-one?
The InChIKey is NSVSEWGRISHYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4/c16-9-5-7-10(8-6-9)17-13-11-3-1-2-4-12(11)22-15(19)14(13)18(20)21/h1-8,17H.
What are the key properties of 4-(4-fluoroanilino)-3-nitrochromen-2-one?
4-(4-fluoroanilino)-3-nitrochromen-2-one has a molecular weight of 300.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-3-nitrochromen-2-one is sourced from PubChem (CID 1420890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).