3-chloro-5-(chloromethyl)-4-nitrophenol

C7H5Cl2NO3 — CID 162345246

IUPAC3-chloro-5-(chloromethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1c(Cl)cc(O)cc1CCl
InChIInChI=1S/C7H5Cl2NO3/c8-3-4-1-5(11)2-6(9)7(4)10(12)13/h1-2,11H,3H2
InChIKeyJSTXOUBMQFEBQN-UHFFFAOYSA-N
MW222.03 g/mol
LogP2.69
Rot. Bonds2

About 3-chloro-5-(chloromethyl)-4-nitrophenol

3-chloro-5-(chloromethyl)-4-nitrophenol (PubChem CID 162345246) has the molecular formula C7H5Cl2NO3 and a molecular weight of 222.03 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)-4-nitrophenol.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)-4-nitrophenol
PubChem CID162345246
Molecular FormulaC7H5Cl2NO3
Molecular Weight222.03 g/mol
Exact Mass220.96
IUPAC Name3-chloro-5-(chloromethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1c(Cl)cc(O)cc1CCl
InChIInChI=1S/C7H5Cl2NO3/c8-3-4-1-5(11)2-6(9)7(4)10(12)13/h1-2,11H,3H2
InChIKeyJSTXOUBMQFEBQN-UHFFFAOYSA-N
XLogP2.69
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(chloromethyl)-4-nitrophenol?
The IUPAC name of 3-chloro-5-(chloromethyl)-4-nitrophenol (CID 162345246) is 3-chloro-5-(chloromethyl)-4-nitrophenol.
What is the SMILES notation for 3-chloro-5-(chloromethyl)-4-nitrophenol?
The canonical SMILES for 3-chloro-5-(chloromethyl)-4-nitrophenol is O=[N+]([O-])c1c(Cl)cc(O)cc1CCl.
What is the InChIKey of 3-chloro-5-(chloromethyl)-4-nitrophenol?
The InChIKey is JSTXOUBMQFEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO3/c8-3-4-1-5(11)2-6(9)7(4)10(12)13/h1-2,11H,3H2.
What are the key properties of 3-chloro-5-(chloromethyl)-4-nitrophenol?
3-chloro-5-(chloromethyl)-4-nitrophenol has a molecular weight of 222.03 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(chloromethyl)-4-nitrophenol is sourced from PubChem (CID 162345246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).