3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol

C14H19NO5 — CID 107942567

IUPAC3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol
SMILESCCCOC1C(O)CC1Oc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-3-6-19-14-11(16)8-13(14)20-12-5-4-9(2)7-10(12)15(17)18/h4-5,7,11,13-14,16H,3,6,8H2,1-2H3
InChIKeyYNUNNJBXSFHGMJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.21
Rot. Bonds6

About 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol

3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol (PubChem CID 107942567) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol
PubChem CID107942567
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol
SMILESCCCOC1C(O)CC1Oc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-3-6-19-14-11(16)8-13(14)20-12-5-4-9(2)7-10(12)15(17)18/h4-5,7,11,13-14,16H,3,6,8H2,1-2H3
InChIKeyYNUNNJBXSFHGMJ-UHFFFAOYSA-N
XLogP2.21
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.21
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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Related Compounds

2-ethoxy-3-(4-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 104676428
2-ethoxy-3-(4-ethyl-2-nitrophenoxy)cyclobutan-1-ol
CID 104675439
3-(4-methyl-2-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 66351549
3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942675
3-(2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943256
3-(2,4-dibromophenoxy)-2-propoxycyclobutan-1-ol
CID 107942604
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
1-(3-chloro-2-propoxycyclobutyl)oxy-2-methyl-3-nitrobenzene
CID 107942907
3-(5-chloro-2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943636
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol?
The IUPAC name of 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol (CID 107942567) is 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol.
What is the SMILES notation for 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol?
The canonical SMILES for 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol is CCCOC1C(O)CC1Oc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol?
The InChIKey is YNUNNJBXSFHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-6-19-14-11(16)8-13(14)20-12-5-4-9(2)7-10(12)15(17)18/h4-5,7,11,13-14,16H,3,6,8H2,1-2H3.
What are the key properties of 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol?
3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol has a molecular weight of 281.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-nitrophenoxy)-2-propoxycyclobutan-1-ol is sourced from PubChem (CID 107942567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).