4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene

C10H10BrNO2 — CID 28592942

IUPAC4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
SMILESC[C@@H]1C[C@@H]1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO2/c1-6-4-9(6)8-3-2-7(11)5-10(8)12(13)14/h2-3,5-6,9H,4H2,1H3/t6-,9+/m1/s1
InChIKeyRUXYGSMSWHYDEH-MUWHJKNJSA-N
MW256.10 g/mol
LogP3.48
Rot. Bonds2

About 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene

4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene (PubChem CID 28592942) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
PubChem CID28592942
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
SMILESC[C@@H]1C[C@@H]1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO2/c1-6-4-9(6)8-3-2-7(11)5-10(8)12(13)14/h2-3,5-6,9H,4H2,1H3/t6-,9+/m1/s1
InChIKeyRUXYGSMSWHYDEH-MUWHJKNJSA-N
XLogP3.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 53.48
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

1-[2-(4-bromo-2-nitrophenyl)cyclopropyl]ethanamine
CID 114385682
2-(4-bromo-2-nitrophenyl)-5-methyl-1,3-thiazolidine
CID 114385721
5-bromo-N-(2-methylcyclopropyl)-2-nitroaniline
CID 65341327
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 114382202
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385771
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile
CID 114385822
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
4-bromo-1-[(4-bromo-2-nitrophenyl)diselanyl]-2-nitrobenzene
CID 140870774

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene (CID 28592942) is 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene is C[C@@H]1C[C@@H]1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene?
The InChIKey is RUXYGSMSWHYDEH-MUWHJKNJSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6-4-9(6)8-3-2-7(11)5-10(8)12(13)14/h2-3,5-6,9H,4H2,1H3/t6-,9+/m1/s1.
What are the key properties of 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene?
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene has a molecular weight of 256.10 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene is sourced from PubChem (CID 28592942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).