1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene

C11H12ClNO4 — CID 66344224

IUPAC1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(OC2CC(Cl)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO4/c1-16-8-2-3-11(10(6-8)13(14)15)17-9-4-7(12)5-9/h2-3,6-7,9H,4-5H2,1H3
InChIKeyRHEUEUCPKOQVRZ-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene

1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene (PubChem CID 66344224) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene
PubChem CID66344224
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(OC2CC(Cl)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO4/c1-16-8-2-3-11(10(6-8)13(14)15)17-9-4-7(12)5-9/h2-3,6-7,9H,4-5H2,1H3
InChIKeyRHEUEUCPKOQVRZ-UHFFFAOYSA-N
XLogP2.75
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436
N-ethyl-3-(4-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 66358766
(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
CID 115460380
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
3-(4-methoxy-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66367717
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene (CID 66344224) is 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene is COc1ccc(OC2CC(Cl)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene?
The InChIKey is RHEUEUCPKOQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-16-8-2-3-11(10(6-8)13(14)15)17-9-4-7(12)5-9/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene?
1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene has a molecular weight of 257.67 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 66344224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).