4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene

C12H13Br2NO2 — CID 106798641

IUPAC4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
SMILESCC(Br)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13Br2NO2/c1-8(13)12(4-5-12)7-9-2-3-10(14)6-11(9)15(16)17/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXJWCYIILUQZZRF-UHFFFAOYSA-N
MW363.05 g/mol
LogP4.46
Rot. Bonds4

About 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene

4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene (PubChem CID 106798641) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
PubChem CID106798641
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Name4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
SMILESCC(Br)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13Br2NO2/c1-8(13)12(4-5-12)7-9-2-3-10(14)6-11(9)15(16)17/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXJWCYIILUQZZRF-UHFFFAOYSA-N
XLogP4.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 114382779
1-[(4-bromo-2-nitrophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 114382754
1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114382796
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene (CID 106798641) is 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene is CC(Br)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene?
The InChIKey is XJWCYIILUQZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c1-8(13)12(4-5-12)7-9-2-3-10(14)6-11(9)15(16)17/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene?
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene has a molecular weight of 363.05 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene is sourced from PubChem (CID 106798641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).