2-(bromomethyl)-1,3-dinitrobenzene

C7H5BrN2O4 — CID 10848958

IUPAC2-(bromomethyl)-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C7H5BrN2O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H,4H2
InChIKeyRPOOJGRJKDZPRA-UHFFFAOYSA-N
MW261.03 g/mol
LogP2.40
Rot. Bonds3

About 2-(bromomethyl)-1,3-dinitrobenzene

2-(bromomethyl)-1,3-dinitrobenzene (PubChem CID 10848958) has the molecular formula C7H5BrN2O4 and a molecular weight of 261.03 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dinitrobenzene
PubChem CID10848958
Molecular FormulaC7H5BrN2O4
Molecular Weight261.03 g/mol
Exact Mass259.94
IUPAC Name2-(bromomethyl)-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C7H5BrN2O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H,4H2
InChIKeyRPOOJGRJKDZPRA-UHFFFAOYSA-N
XLogP2.40
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.03
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
CID 118918126
2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
CID 168606043
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
CID 141129742
2-ethyl-3-nitrophenol
CID 59302303
(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
CID 171374100
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249
1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dinitrobenzene?
The IUPAC name of 2-(bromomethyl)-1,3-dinitrobenzene (CID 10848958) is 2-(bromomethyl)-1,3-dinitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1,3-dinitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1CBr.
What is the InChIKey of 2-(bromomethyl)-1,3-dinitrobenzene?
The InChIKey is RPOOJGRJKDZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-1,3-dinitrobenzene?
2-(bromomethyl)-1,3-dinitrobenzene has a molecular weight of 261.03 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dinitrobenzene is sourced from PubChem (CID 10848958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).