2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one

C15H9FN2O4 — CID 82046626

IUPAC2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
SMILESNc1cc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3o2)ccc1F
InChIInChI=1S/C15H9FN2O4/c16-11-3-1-8(5-12(11)17)15-7-13(19)10-6-9(18(20)21)2-4-14(10)22-15/h1-7H,17H2
InChIKeyPJIRJSDKUHMMRK-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.09
Rot. Bonds2

About 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one

2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one (PubChem CID 82046626) has the molecular formula C15H9FN2O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one.

Molecular Properties

Compound Name2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
PubChem CID82046626
Molecular FormulaC15H9FN2O4
Molecular Weight300.25 g/mol
Exact Mass300.05
IUPAC Name2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
SMILESNc1cc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3o2)ccc1F
InChIInChI=1S/C15H9FN2O4/c16-11-3-1-8(5-12(11)17)15-7-13(19)10-6-9(18(20)21)2-4-14(10)22-15/h1-7H,17H2
InChIKeyPJIRJSDKUHMMRK-UHFFFAOYSA-N
XLogP3.09
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-nitrophenyl)chromen-4-one
CID 622510
3-(3-amino-4-fluorophenyl)benzo[f]chromen-1-one
CID 82046628
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
2-(4-aminophenyl)-6-chlorochromen-4-one
CID 82046480
6-chloro-2-(4-chlorophenyl)chromen-4-one
CID 688871
4-amino-3,6-dinitrochromen-2-one
CID 4118754
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
2-[4-[(4-nitrophenyl)methylideneamino]phenyl]chromen-4-one
CID 10044638
6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one
CID 163366356
2-(4-aminophenyl)-6-methylchromen-4-one
CID 10999496
4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide
CID 108803167
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one?
The IUPAC name of 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one (CID 82046626) is 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one.
What is the SMILES notation for 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one?
The canonical SMILES for 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one is Nc1cc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3o2)ccc1F.
What is the InChIKey of 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one?
The InChIKey is PJIRJSDKUHMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4/c16-11-3-1-8(5-12(11)17)15-7-13(19)10-6-9(18(20)21)2-4-14(10)22-15/h1-7H,17H2.
What are the key properties of 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one?
2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one has a molecular weight of 300.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one is sourced from PubChem (CID 82046626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).