3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one

C10H8ClNO4 — CID 66366433

IUPAC3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one
SMILESO=C1CC(Oc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C10H8ClNO4/c11-9-5-7(1-2-10(9)12(14)15)16-8-3-6(13)4-8/h1-2,5,8H,3-4H2
InChIKeyJDTGAQDNHFIDMO-UHFFFAOYSA-N
MW241.63 g/mol
LogP2.36
Rot. Bonds3

About 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one

3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one (PubChem CID 66366433) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one
PubChem CID66366433
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one
SMILESO=C1CC(Oc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C10H8ClNO4/c11-9-5-7(1-2-10(9)12(14)15)16-8-3-6(13)4-8/h1-2,5,8H,3-4H2
InChIKeyJDTGAQDNHFIDMO-UHFFFAOYSA-N
XLogP2.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-chloro-4-nitrophenoxy)cyclobutan-1-one?
The IUPAC name of 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one (CID 66366433) is 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one.
What is the SMILES notation for 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one?
The canonical SMILES for 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one is O=C1CC(Oc2ccc([N+](=O)[O-])c(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one?
The InChIKey is JDTGAQDNHFIDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-9-5-7(1-2-10(9)12(14)15)16-8-3-6(13)4-8/h1-2,5,8H,3-4H2.
What are the key properties of 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one?
3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one has a molecular weight of 241.63 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitrophenoxy)cyclobutan-1-one is sourced from PubChem (CID 66366433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).