1,5-bis(bromomethyl)-2,4-dinitrobenzene

C8H6Br2N2O4 — CID 3532624

IUPAC1,5-bis(bromomethyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(CBr)cc1CBr
InChIInChI=1S/C8H6Br2N2O4/c9-3-5-1-6(4-10)8(12(15)16)2-7(5)11(13)14/h1-2H,3-4H2
InChIKeyLYNGOIGQKSFSCA-UHFFFAOYSA-N
MW353.95 g/mol
LogP3.29
Rot. Bonds4

About 1,5-bis(bromomethyl)-2,4-dinitrobenzene

1,5-bis(bromomethyl)-2,4-dinitrobenzene (PubChem CID 3532624) has the molecular formula C8H6Br2N2O4 and a molecular weight of 353.95 g/mol. Its IUPAC name is 1,5-bis(bromomethyl)-2,4-dinitrobenzene.

Molecular Properties

Compound Name1,5-bis(bromomethyl)-2,4-dinitrobenzene
PubChem CID3532624
Molecular FormulaC8H6Br2N2O4
Molecular Weight353.95 g/mol
Exact Mass351.87
IUPAC Name1,5-bis(bromomethyl)-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(CBr)cc1CBr
InChIInChI=1S/C8H6Br2N2O4/c9-3-5-1-6(4-10)8(12(15)16)2-7(5)11(13)14/h1-2H,3-4H2
InChIKeyLYNGOIGQKSFSCA-UHFFFAOYSA-N
XLogP3.29
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.95
LogP ≤ 53.29
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

[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
(2,4,5-trinitrophenyl)methanol
CID 53422846
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(bromomethyl)-2,4-dinitrobenzene?
The IUPAC name of 1,5-bis(bromomethyl)-2,4-dinitrobenzene (CID 3532624) is 1,5-bis(bromomethyl)-2,4-dinitrobenzene.
What is the SMILES notation for 1,5-bis(bromomethyl)-2,4-dinitrobenzene?
The canonical SMILES for 1,5-bis(bromomethyl)-2,4-dinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(CBr)cc1CBr.
What is the InChIKey of 1,5-bis(bromomethyl)-2,4-dinitrobenzene?
The InChIKey is LYNGOIGQKSFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2N2O4/c9-3-5-1-6(4-10)8(12(15)16)2-7(5)11(13)14/h1-2H,3-4H2.
What are the key properties of 1,5-bis(bromomethyl)-2,4-dinitrobenzene?
1,5-bis(bromomethyl)-2,4-dinitrobenzene has a molecular weight of 353.95 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(bromomethyl)-2,4-dinitrobenzene is sourced from PubChem (CID 3532624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).