[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene

C9H8FNO2 — CID 164680914

IUPAC[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene
SMILESO=[N+]([O-])[C@@H]1[C@H](F)[C@H]1c1ccccc1
InChIInChI=1S/C9H8FNO2/c10-8-7(9(8)11(12)13)6-4-2-1-3-5-6/h1-5,7-9H/t7-,8-,9+/m1/s1
InChIKeyDJBOFXYFWTWNIO-HLTSFMKQSA-N
MW181.17 g/mol
LogP1.77
Rot. Bonds2

About [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene

[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene (PubChem CID 164680914) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene.

Molecular Properties

Compound Name[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene
PubChem CID164680914
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene
SMILESO=[N+]([O-])[C@@H]1[C@H](F)[C@H]1c1ccccc1
InChIInChI=1S/C9H8FNO2/c10-8-7(9(8)11(12)13)6-4-2-1-3-5-6/h1-5,7-9H/t7-,8-,9+/m1/s1
InChIKeyDJBOFXYFWTWNIO-HLTSFMKQSA-N
XLogP1.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 80208
2-Nitro-1-phenylpropane
CID 86546
Benzene, dinitroethyl-
CID 213516
Ethane, 1,1-dinitro-2,2-diphenyl-
CID 2296060
1,1'-(2-Nitropropane-1,3-diyl)dibenzene
CID 333870
(2-Nitro-1-phenylpropyl)benzene
CID 3349642
(1-Nitropropyl)benzene
CID 21349
1-Nitroethylbenzene
CID 23618
(2-Methyl-2-nitropropyl)benzene
CID 3080778
1-Methyl-4-(1-nitroethyl)benzene
CID 226079
((1S,6R)-6-Nitro-cyclohex-3-enyl)-benzene
CID 44278752
1-(2-Methylpropyl)-4-(1-nitroethyl)benzene
CID 137661252

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene?
The IUPAC name of [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene (CID 164680914) is [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene.
What is the SMILES notation for [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene?
The canonical SMILES for [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene is O=[N+]([O-])[C@@H]1[C@H](F)[C@H]1c1ccccc1.
What is the InChIKey of [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene?
The InChIKey is DJBOFXYFWTWNIO-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-8-7(9(8)11(12)13)6-4-2-1-3-5-6/h1-5,7-9H/t7-,8-,9+/m1/s1.
What are the key properties of [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene?
[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene has a molecular weight of 181.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene is sourced from PubChem (CID 164680914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).