3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol

C13H16ClNO5 — CID 107942675

IUPAC3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
SMILESCCCOC1C(O)CC1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO5/c1-2-6-19-13-10(16)7-11(13)20-12-8(14)4-3-5-9(12)15(17)18/h3-5,10-11,13,16H,2,6-7H2,1H3
InChIKeyPKASTDGZSAFTEC-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.56
Rot. Bonds6

About 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol

3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol (PubChem CID 107942675) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
PubChem CID107942675
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
SMILESCCCOC1C(O)CC1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO5/c1-2-6-19-13-10(16)7-11(13)20-12-8(14)4-3-5-9(12)15(17)18/h3-5,10-11,13,16H,2,6-7H2,1H3
InChIKeyPKASTDGZSAFTEC-UHFFFAOYSA-N
XLogP2.56
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol?
The IUPAC name of 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol (CID 107942675) is 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol.
What is the SMILES notation for 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol?
The canonical SMILES for 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol is CCCOC1C(O)CC1Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol?
The InChIKey is PKASTDGZSAFTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-2-6-19-13-10(16)7-11(13)20-12-8(14)4-3-5-9(12)15(17)18/h3-5,10-11,13,16H,2,6-7H2,1H3.
What are the key properties of 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol?
3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol has a molecular weight of 301.73 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol is sourced from PubChem (CID 107942675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).