3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one

C11H10ClNO5 — CID 107719143

IUPAC3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one
SMILESCOC1C(=O)CC1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO5/c1-17-11-8(14)5-9(11)18-10-6(12)3-2-4-7(10)13(15)16/h2-4,9,11H,5H2,1H3
InChIKeyLLFBSLLVKTXYAB-UHFFFAOYSA-N
MW271.66 g/mol
LogP1.98
Rot. Bonds4

About 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one

3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one (PubChem CID 107719143) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one
PubChem CID107719143
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one
SMILESCOC1C(=O)CC1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO5/c1-17-11-8(14)5-9(11)18-10-6(12)3-2-4-7(10)13(15)16/h2-4,9,11H,5H2,1H3
InChIKeyLLFBSLLVKTXYAB-UHFFFAOYSA-N
XLogP1.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methoxy-3-(2-nitrophenoxy)cyclobutan-1-one
CID 104673346
3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942675
1-chloro-2-(3-chlorocyclobutyl)oxy-3-nitrobenzene
CID 107719168
2-methoxy-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 104673520
3-(2-chloro-6-fluorophenoxy)-2-ethoxycyclobutan-1-one
CID 104675258
3-(2-chloro-6-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 107719208
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
1-chloro-2-nitrobenzene;methanol
CID 157371441

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one?
The IUPAC name of 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one (CID 107719143) is 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one.
What is the SMILES notation for 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one?
The canonical SMILES for 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one is COC1C(=O)CC1Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one?
The InChIKey is LLFBSLLVKTXYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-17-11-8(14)5-9(11)18-10-6(12)3-2-4-7(10)13(15)16/h2-4,9,11H,5H2,1H3.
What are the key properties of 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one?
3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one has a molecular weight of 271.66 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenoxy)-2-methoxycyclobutan-1-one is sourced from PubChem (CID 107719143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).