1,2-bis(chloromethyl)-3,4-dinitrobenzene

C8H6Cl2N2O4 — CID 18692905

IUPAC1,2-bis(chloromethyl)-3,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(CCl)c(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N2O4/c9-3-5-1-2-7(11(13)14)8(12(15)16)6(5)4-10/h1-2H,3-4H2
InChIKeyFQXWCTPSXPDXPG-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.98
Rot. Bonds4

About 1,2-bis(chloromethyl)-3,4-dinitrobenzene

1,2-bis(chloromethyl)-3,4-dinitrobenzene (PubChem CID 18692905) has the molecular formula C8H6Cl2N2O4 and a molecular weight of 265.05 g/mol. Its IUPAC name is 1,2-bis(chloromethyl)-3,4-dinitrobenzene.

Molecular Properties

Compound Name1,2-bis(chloromethyl)-3,4-dinitrobenzene
PubChem CID18692905
Molecular FormulaC8H6Cl2N2O4
Molecular Weight265.05 g/mol
Exact Mass263.97
IUPAC Name1,2-bis(chloromethyl)-3,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(CCl)c(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N2O4/c9-3-5-1-2-7(11(13)14)8(12(15)16)6(5)4-10/h1-2H,3-4H2
InChIKeyFQXWCTPSXPDXPG-UHFFFAOYSA-N
XLogP2.98
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.98
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

1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
2-(6-chloro-2,3-dinitrophenyl)acetaldehyde
CID 54324758
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
3-(chloromethyl)-4-nitrophenol
CID 15065078
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
2-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(chloromethyl)-3,4-dinitrobenzene?
The IUPAC name of 1,2-bis(chloromethyl)-3,4-dinitrobenzene (CID 18692905) is 1,2-bis(chloromethyl)-3,4-dinitrobenzene.
What is the SMILES notation for 1,2-bis(chloromethyl)-3,4-dinitrobenzene?
The canonical SMILES for 1,2-bis(chloromethyl)-3,4-dinitrobenzene is O=[N+]([O-])c1ccc(CCl)c(CCl)c1[N+](=O)[O-].
What is the InChIKey of 1,2-bis(chloromethyl)-3,4-dinitrobenzene?
The InChIKey is FQXWCTPSXPDXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O4/c9-3-5-1-2-7(11(13)14)8(12(15)16)6(5)4-10/h1-2H,3-4H2.
What are the key properties of 1,2-bis(chloromethyl)-3,4-dinitrobenzene?
1,2-bis(chloromethyl)-3,4-dinitrobenzene has a molecular weight of 265.05 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(chloromethyl)-3,4-dinitrobenzene is sourced from PubChem (CID 18692905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).