1,2-bis(bromomethyl)benzene;nitromethane

C9H11Br2NO2 — CID 160729854

IUPAC1,2-bis(bromomethyl)benzene;nitromethane
SMILESBrCc1ccccc1CBr.C[N+](=O)[O-]
InChIInChI=1S/C8H8Br2.CH3NO2/c9-5-7-3-1-2-4-8(7)6-10;1-2(3)4/h1-4H,5-6H2;1H3
InChIKeyRUEOQFUKCDQZEC-UHFFFAOYSA-N
MW325.00 g/mol
LogP3.37
Rot. Bonds2

About 1,2-bis(bromomethyl)benzene;nitromethane

1,2-bis(bromomethyl)benzene;nitromethane (PubChem CID 160729854) has the molecular formula C9H11Br2NO2 and a molecular weight of 325.00 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)benzene;nitromethane.

Molecular Properties

Compound Name1,2-bis(bromomethyl)benzene;nitromethane
PubChem CID160729854
Molecular FormulaC9H11Br2NO2
Molecular Weight325.00 g/mol
Exact Mass322.92
IUPAC Name1,2-bis(bromomethyl)benzene;nitromethane
SMILESBrCc1ccccc1CBr.C[N+](=O)[O-]
InChIInChI=1S/C8H8Br2.CH3NO2/c9-5-7-3-1-2-4-8(7)6-10;1-2(3)4/h1-4H,5-6H2;1H3
InChIKeyRUEOQFUKCDQZEC-UHFFFAOYSA-N
XLogP3.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.00
LogP ≤ 53.37
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-(bromomethyl)-2-[[2-(bromomethyl)phenyl]methyl]benzene
CID 11110991
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
1,2-dichlorobenzene;nitromethane
CID 174874189
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
CID 167576969
CID 167576969
N-[[2-(bromomethyl)phenyl]methyl]-N-ethylethanamine oxide
CID 155726969
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
benzene;nitromethane;propane
CID 90897925
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)benzene;nitromethane?
The IUPAC name of 1,2-bis(bromomethyl)benzene;nitromethane (CID 160729854) is 1,2-bis(bromomethyl)benzene;nitromethane.
What is the SMILES notation for 1,2-bis(bromomethyl)benzene;nitromethane?
The canonical SMILES for 1,2-bis(bromomethyl)benzene;nitromethane is BrCc1ccccc1CBr.C[N+](=O)[O-].
What is the InChIKey of 1,2-bis(bromomethyl)benzene;nitromethane?
The InChIKey is RUEOQFUKCDQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2.CH3NO2/c9-5-7-3-1-2-4-8(7)6-10;1-2(3)4/h1-4H,5-6H2;1H3.
What are the key properties of 1,2-bis(bromomethyl)benzene;nitromethane?
1,2-bis(bromomethyl)benzene;nitromethane has a molecular weight of 325.00 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)benzene;nitromethane is sourced from PubChem (CID 160729854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).