5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine

C18H15F2N3O4 — CID 71059561

IUPAC5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine
SMILESNC1=NC2(CC(c3ccccc3)Oc3ccc([N+](=O)[O-])cc32)C(F)(F)CO1
InChIInChI=1S/C18H15F2N3O4/c19-18(20)10-26-16(21)22-17(18)9-15(11-4-2-1-3-5-11)27-14-7-6-12(23(24)25)8-13(14)17/h1-8,15H,9-10H2,(H2,21,22)
InChIKeyBRUPVYXZPJRRHT-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.29
Rot. Bonds2

About 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine

5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine (PubChem CID 71059561) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine.

Molecular Properties

Compound Name5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine
PubChem CID71059561
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine
SMILESNC1=NC2(CC(c3ccccc3)Oc3ccc([N+](=O)[O-])cc32)C(F)(F)CO1
InChIInChI=1S/C18H15F2N3O4/c19-18(20)10-26-16(21)22-17(18)9-15(11-4-2-1-3-5-11)27-14-7-6-12(23(24)25)8-13(14)17/h1-8,15H,9-10H2,(H2,21,22)
InChIKeyBRUPVYXZPJRRHT-UHFFFAOYSA-N
XLogP3.29
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine?
The IUPAC name of 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine (CID 71059561) is 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine.
What is the SMILES notation for 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine?
The canonical SMILES for 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine is NC1=NC2(CC(c3ccccc3)Oc3ccc([N+](=O)[O-])cc32)C(F)(F)CO1.
What is the InChIKey of 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine?
The InChIKey is BRUPVYXZPJRRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c19-18(20)10-26-16(21)22-17(18)9-15(11-4-2-1-3-5-11)27-14-7-6-12(23(24)25)8-13(14)17/h1-8,15H,9-10H2,(H2,21,22).
What are the key properties of 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine?
5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine has a molecular weight of 375.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-difluoro-6-nitro-2-phenylspiro[2,3-dihydrochromene-4,4'-6H-1,3-oxazine]-2'-amine is sourced from PubChem (CID 71059561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).