3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol

C14H11FN2O4 — CID 81305960

IUPAC3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
SMILESO=[N+]([O-])c1cccc(F)c1NC1COc2cc(O)ccc21
InChIInChI=1S/C14H11FN2O4/c15-10-2-1-3-12(17(19)20)14(10)16-11-7-21-13-6-8(18)4-5-9(11)13/h1-6,11,16,18H,7H2
InChIKeyOYXWACUCUDIBTH-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.99
Rot. Bonds3

About 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol

3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 81305960) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID81305960
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
SMILESO=[N+]([O-])c1cccc(F)c1NC1COc2cc(O)ccc21
InChIInChI=1S/C14H11FN2O4/c15-10-2-1-3-12(17(19)20)14(10)16-11-7-21-13-6-8(18)4-5-9(11)13/h1-6,11,16,18H,7H2
InChIKeyOYXWACUCUDIBTH-UHFFFAOYSA-N
XLogP2.99
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol (CID 81305960) is 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol is O=[N+]([O-])c1cccc(F)c1NC1COc2cc(O)ccc21.
What is the InChIKey of 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is OYXWACUCUDIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-10-2-1-3-12(17(19)20)14(10)16-11-7-21-13-6-8(18)4-5-9(11)13/h1-6,11,16,18H,7H2.
What are the key properties of 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 290.25 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 81305960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).