6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one

C16H14FN3O4 — CID 78878660

IUPAC6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C16H14FN3O4/c17-11-3-1-10(2-4-11)5-6-18-12-7-13-15(8-14(12)20(22)23)24-9-16(21)19-13/h1-4,7-8,18H,5-6,9H2,(H,19,21)
InChIKeyOXZDHLVQIIAARI-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.72
Rot. Bonds5

About 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 78878660) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID78878660
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C16H14FN3O4/c17-11-3-1-10(2-4-11)5-6-18-12-7-13-15(8-14(12)20(22)23)24-9-16(21)19-13/h1-4,7-8,18H,5-6,9H2,(H,19,21)
InChIKeyOXZDHLVQIIAARI-UHFFFAOYSA-N
XLogP2.72
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 78878660) is 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])c(NCCc3ccc(F)cc3)cc2N1.
What is the InChIKey of 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is OXZDHLVQIIAARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c17-11-3-1-10(2-4-11)5-6-18-12-7-13-15(8-14(12)20(22)23)24-9-16(21)19-13/h1-4,7-8,18H,5-6,9H2,(H,19,21).
What are the key properties of 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 331.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 78878660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).