2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol

C15H21NO4 — CID 66343737

IUPAC2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol
SMILESCCC1(CC)C(O)CC1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H21NO4/c1-4-15(5-2)13(17)9-14(15)20-12-8-11(16(18)19)7-6-10(12)3/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeySHGYEVRXYNHUHE-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.22
Rot. Bonds5

About 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol

2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol (PubChem CID 66343737) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol
PubChem CID66343737
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol
SMILESCCC1(CC)C(O)CC1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H21NO4/c1-4-15(5-2)13(17)9-14(15)20-12-8-11(16(18)19)7-6-10(12)3/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeySHGYEVRXYNHUHE-UHFFFAOYSA-N
XLogP3.22
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
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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Related Compounds

2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
CID 81416344
2,2-diethyl-3-(5-methoxy-2-nitrophenoxy)cyclobutan-1-ol
CID 102703796
2-(3-chloro-2,2-diethylcyclobutyl)oxy-1-methoxy-4-nitrobenzene
CID 66345076
3-(2-methyl-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943559
3-(2-methyl-5-nitrophenoxy)azetidine
CID 62785560
2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
CID 104675169
N-ethyl-3-(2-methoxy-5-nitrophenoxy)-2,2-dimethylcyclobutan-1-amine
CID 66358965
2,2-diethyl-3-(3-methylphenoxy)cyclobutan-1-ol
CID 66367084
2,2-diethyl-3-(3-methoxyphenoxy)cyclobutan-1-ol
CID 66367495
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol?
The IUPAC name of 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol (CID 66343737) is 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol.
What is the SMILES notation for 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol?
The canonical SMILES for 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol is CCC1(CC)C(O)CC1Oc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol?
The InChIKey is SHGYEVRXYNHUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(5-2)13(17)9-14(15)20-12-8-11(16(18)19)7-6-10(12)3/h6-8,13-14,17H,4-5,9H2,1-3H3.
What are the key properties of 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol?
2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol has a molecular weight of 279.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol is sourced from PubChem (CID 66343737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).