1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene

C9H8BrNO2 — CID 58148779

IUPAC1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene
SMILESO=[N+]([O-])[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO2/c10-7-3-1-6(2-4-7)8-5-9(8)11(12)13/h1-4,8-9H,5H2/t8-,9+/m1/s1
InChIKeyIDKKCALDRWYGNO-BDAKNGLRSA-N
MW242.07 g/mol
LogP2.58
Rot. Bonds2

About 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene

1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene (PubChem CID 58148779) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene
PubChem CID58148779
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene
SMILESO=[N+]([O-])[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO2/c10-7-3-1-6(2-4-7)8-5-9(8)11(12)13/h1-4,8-9H,5H2/t8-,9+/m1/s1
InChIKeyIDKKCALDRWYGNO-BDAKNGLRSA-N
XLogP2.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.58
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

(1R,2S)-2-(4-Bromophenyl)cyclopropan-1-amine
CID 36217788
(1S,2R)-2-(4-Bromophenyl)cyclopropan-1-amine
CID 39243042
(1R,2R)-2-(4-Bromophenyl)cyclopropan-1-amine
CID 39243040
(1S,2S)-2-(4-Bromophenyl)cyclopropan-1-amine
CID 39243044
1-Bromo-4-(nitromethyl)benzene
CID 11333390
2-(4-Bromophenyl)cyclopropan-1-amine
CID 21190524
1-Nitro-2-phenylcyclopropane
CID 12551046
1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene
CID 139185321
[(1R,2R,3R)-2-fluoro-3-nitrocyclopropyl]benzene
CID 164680851
[(1S,2R,3R)-2-fluoro-3-nitrocyclopropyl]benzene
CID 164680913
[(1S,2R,3S)-2-fluoro-3-nitrocyclopropyl]benzene
CID 164680914
(8-Bromo-1-nitrooctan-2-yl)benzene
CID 86177382

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene?
The IUPAC name of 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene (CID 58148779) is 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene.
What is the SMILES notation for 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene?
The canonical SMILES for 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene is O=[N+]([O-])[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene?
The InChIKey is IDKKCALDRWYGNO-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-7-3-1-6(2-4-7)8-5-9(8)11(12)13/h1-4,8-9H,5H2/t8-,9+/m1/s1.
What are the key properties of 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene?
1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene has a molecular weight of 242.07 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene is sourced from PubChem (CID 58148779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).