1,2-dichloro-5-(chloromethyl)-3-nitrobenzene

C7H4Cl3NO2 — CID 130969109

IUPAC1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)cc(Cl)c1Cl
InChIInChI=1S/C7H4Cl3NO2/c8-3-4-1-5(9)7(10)6(2-4)11(12)13/h1-2H,3H2
InChIKeyHHAUTTPJVPSJHI-UHFFFAOYSA-N
MW240.47 g/mol
LogP3.64
Rot. Bonds2

About 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene

1,2-dichloro-5-(chloromethyl)-3-nitrobenzene (PubChem CID 130969109) has the molecular formula C7H4Cl3NO2 and a molecular weight of 240.47 g/mol. Its IUPAC name is 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
PubChem CID130969109
Molecular FormulaC7H4Cl3NO2
Molecular Weight240.47 g/mol
Exact Mass238.93
IUPAC Name1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)cc(Cl)c1Cl
InChIInChI=1S/C7H4Cl3NO2/c8-3-4-1-5(9)7(10)6(2-4)11(12)13/h1-2H,3H2
InChIKeyHHAUTTPJVPSJHI-UHFFFAOYSA-N
XLogP3.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.47
LogP ≤ 53.64
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

3,4-dichloro-5-nitroaniline
CID 121228417
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
2,5-bis(chloromethyl)-N,N-dimethyl-3-nitroaniline
CID 56998470
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
CID 71375100
2-chloro-5-ethyl-3-nitrophenol
CID 165153048
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene?
The IUPAC name of 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene (CID 130969109) is 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene.
What is the SMILES notation for 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene?
The canonical SMILES for 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene is O=[N+]([O-])c1cc(CCl)cc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene?
The InChIKey is HHAUTTPJVPSJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NO2/c8-3-4-1-5(9)7(10)6(2-4)11(12)13/h1-2H,3H2.
What are the key properties of 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene?
1,2-dichloro-5-(chloromethyl)-3-nitrobenzene has a molecular weight of 240.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-5-(chloromethyl)-3-nitrobenzene is sourced from PubChem (CID 130969109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).