(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol

C11H10F2N2O3 — CID 59996355

IUPAC(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
SMILESO=[N+]([O-])c1cc(F)c(N2C[C@@H]3C(O)[C@@H]3C2)c(F)c1
InChIInChI=1S/C11H10F2N2O3/c12-8-1-5(15(17)18)2-9(13)10(8)14-3-6-7(4-14)11(6)16/h1-2,6-7,11,16H,3-4H2/t6-,7+,11?
InChIKeyNVEFMFACWBJPFG-NIAPBFKXSA-N
MW256.21 g/mol
LogP1.30
Rot. Bonds2

About (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol

(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol (PubChem CID 59996355) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol.

Molecular Properties

Compound Name(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
PubChem CID59996355
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
SMILESO=[N+]([O-])c1cc(F)c(N2C[C@@H]3C(O)[C@@H]3C2)c(F)c1
InChIInChI=1S/C11H10F2N2O3/c12-8-1-5(15(17)18)2-9(13)10(8)14-3-6-7(4-14)11(6)16/h1-2,6-7,11,16H,3-4H2/t6-,7+,11?
InChIKeyNVEFMFACWBJPFG-NIAPBFKXSA-N
XLogP1.30
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 133328156
1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697600
5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole
CID 133471710
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
1-(2,6-difluoro-4-nitrophenyl)-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 86780953
3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
CID 159810906
1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
CID 91137812
1-cyclopropyl-7-fluoro-5-nitro-3H-indol-2-one
CID 69275410
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694483

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol?
The IUPAC name of (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol (CID 59996355) is (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol.
What is the SMILES notation for (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol?
The canonical SMILES for (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol is O=[N+]([O-])c1cc(F)c(N2C[C@@H]3C(O)[C@@H]3C2)c(F)c1.
What is the InChIKey of (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol?
The InChIKey is NVEFMFACWBJPFG-NIAPBFKXSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c12-8-1-5(15(17)18)2-9(13)10(8)14-3-6-7(4-14)11(6)16/h1-2,6-7,11,16H,3-4H2/t6-,7+,11?.
What are the key properties of (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol?
(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol has a molecular weight of 256.21 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol is sourced from PubChem (CID 59996355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).