4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene

C11H11Br2NO2 — CID 63353165

IUPAC4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1CC(Br)C1CC1
InChIInChI=1S/C11H11Br2NO2/c12-9-4-3-8(11(6-9)14(15)16)5-10(13)7-1-2-7/h3-4,6-7,10H,1-2,5H2
InChIKeyLGNTZYBMUKWWJX-UHFFFAOYSA-N
MW349.02 g/mol
LogP4.07
Rot. Bonds4

About 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene

4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene (PubChem CID 63353165) has the molecular formula C11H11Br2NO2 and a molecular weight of 349.02 g/mol. Its IUPAC name is 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
PubChem CID63353165
Molecular FormulaC11H11Br2NO2
Molecular Weight349.02 g/mol
Exact Mass346.92
IUPAC Name4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1CC(Br)C1CC1
InChIInChI=1S/C11H11Br2NO2/c12-9-4-3-8(11(6-9)14(15)16)5-10(13)7-1-2-7/h3-4,6-7,10H,1-2,5H2
InChIKeyLGNTZYBMUKWWJX-UHFFFAOYSA-N
XLogP4.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.02
LogP ≤ 54.07
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

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CID 114382432
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
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4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
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(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 114382279
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene (CID 63353165) is 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1CC(Br)C1CC1.
What is the InChIKey of 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene?
The InChIKey is LGNTZYBMUKWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO2/c12-9-4-3-8(11(6-9)14(15)16)5-10(13)7-1-2-7/h3-4,6-7,10H,1-2,5H2.
What are the key properties of 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene?
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene has a molecular weight of 349.02 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene is sourced from PubChem (CID 63353165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).