3-(chloromethyl)-4-nitrophenol

C7H6ClNO3 — CID 15065078

IUPAC3-(chloromethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1CCl
InChIInChI=1S/C7H6ClNO3/c8-4-5-3-6(10)1-2-7(5)9(11)12/h1-3,10H,4H2
InChIKeyJKIIRTYAMKLAOU-UHFFFAOYSA-N
MW187.58 g/mol
LogP2.04
Rot. Bonds2

About 3-(chloromethyl)-4-nitrophenol

3-(chloromethyl)-4-nitrophenol (PubChem CID 15065078) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is 3-(chloromethyl)-4-nitrophenol.

Molecular Properties

Compound Name3-(chloromethyl)-4-nitrophenol
PubChem CID15065078
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name3-(chloromethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1CCl
InChIInChI=1S/C7H6ClNO3/c8-4-5-3-6(10)1-2-7(5)9(11)12/h1-3,10H,4H2
InChIKeyJKIIRTYAMKLAOU-UHFFFAOYSA-N
XLogP2.04
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 52.04
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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Related Compounds

4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
4-nitro-3-sulfanylphenol
CID 91873870
(5-hydroxy-2-nitrophenyl)mercury
CID 67545657
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
CID 114057815
4-hydroxy-2-nitrophenolate
CID 36690956
4-(2-hydroxyethoxymethyl)-3-nitrophenol
CID 67867571
3-amino-4-nitrophenol;ethane
CID 142035460
N,N-diethylethanamine;3,4-dinitrophenol
CID 71360717
methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate
CID 11566140
4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
CID 114057867
4-methyl-3-nitrophenol
CID 16271

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-nitrophenol?
The IUPAC name of 3-(chloromethyl)-4-nitrophenol (CID 15065078) is 3-(chloromethyl)-4-nitrophenol.
What is the SMILES notation for 3-(chloromethyl)-4-nitrophenol?
The canonical SMILES for 3-(chloromethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-nitrophenol?
The InChIKey is JKIIRTYAMKLAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c8-4-5-3-6(10)1-2-7(5)9(11)12/h1-3,10H,4H2.
What are the key properties of 3-(chloromethyl)-4-nitrophenol?
3-(chloromethyl)-4-nitrophenol has a molecular weight of 187.58 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-nitrophenol is sourced from PubChem (CID 15065078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).