1-(2-chloroethoxy)-3-nitrobenzene

C8H8ClNO3 — CID 4304424

IUPAC1-(2-chloroethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OCCCl)c1
InChIInChI=1S/C8H8ClNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2
InChIKeyHZNHTVVNRCRLQA-UHFFFAOYSA-N
MW201.61 g/mol
LogP2.21
Rot. Bonds4

About 1-(2-chloroethoxy)-3-nitrobenzene

1-(2-chloroethoxy)-3-nitrobenzene (PubChem CID 4304424) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 1-(2-chloroethoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloroethoxy)-3-nitrobenzene
PubChem CID4304424
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name1-(2-chloroethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OCCCl)c1
InChIInChI=1S/C8H8ClNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2
InChIKeyHZNHTVVNRCRLQA-UHFFFAOYSA-N
XLogP2.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 1-(2-chloroethoxy)-3-nitrobenzene?
The IUPAC name of 1-(2-chloroethoxy)-3-nitrobenzene (CID 4304424) is 1-(2-chloroethoxy)-3-nitrobenzene.
What is the SMILES notation for 1-(2-chloroethoxy)-3-nitrobenzene?
The canonical SMILES for 1-(2-chloroethoxy)-3-nitrobenzene is O=[N+]([O-])c1cccc(OCCCl)c1.
What is the InChIKey of 1-(2-chloroethoxy)-3-nitrobenzene?
The InChIKey is HZNHTVVNRCRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2.
What are the key properties of 1-(2-chloroethoxy)-3-nitrobenzene?
1-(2-chloroethoxy)-3-nitrobenzene has a molecular weight of 201.61 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)-3-nitrobenzene is sourced from PubChem (CID 4304424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).