6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one

C12H10FN3O4 — CID 132562020

IUPAC6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one
SMILESO=c1nc(N2CCCC2)oc2c([N+](=O)[O-])cc(F)cc12
InChIInChI=1S/C12H10FN3O4/c13-7-5-8-10(9(6-7)16(18)19)20-12(14-11(8)17)15-3-1-2-4-15/h5-6H,1-4H2
InChIKeyBZQFUKFPASBZDI-UHFFFAOYSA-N
MW279.23 g/mol
LogP1.84
Rot. Bonds2

About 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one

6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one (PubChem CID 132562020) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one
PubChem CID132562020
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one
SMILESO=c1nc(N2CCCC2)oc2c([N+](=O)[O-])cc(F)cc12
InChIInChI=1S/C12H10FN3O4/c13-7-5-8-10(9(6-7)16(18)19)20-12(14-11(8)17)15-3-1-2-4-15/h5-6H,1-4H2
InChIKeyBZQFUKFPASBZDI-UHFFFAOYSA-N
XLogP1.84
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
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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Related Compounds

2-(3-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999239
2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 137349381
2-(Benzylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999109
2-[4-(Cyclohexylmethyl)-3-methyl-piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999254
2-(4-Benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999255
2-[(3-Fluorophenyl)methylamino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999925
2-(Cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000155
2-[Benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000355
2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000451
2-(Cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000751
2-(4-Benzyl-3-methyl-piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000852
2-[4-(Cyclohexylmethyl)-3-oxo-piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000948

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one?
The IUPAC name of 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one (CID 132562020) is 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one?
The canonical SMILES for 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one is O=c1nc(N2CCCC2)oc2c([N+](=O)[O-])cc(F)cc12.
What is the InChIKey of 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one?
The InChIKey is BZQFUKFPASBZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c13-7-5-8-10(9(6-7)16(18)19)20-12(14-11(8)17)15-3-1-2-4-15/h5-6H,1-4H2.
What are the key properties of 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one?
6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one has a molecular weight of 279.23 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-nitro-2-pyrrolidin-1-yl-1,3-benzoxazin-4-one is sourced from PubChem (CID 132562020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).