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

C15H21NO3 — CID 81416344

IUPAC2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
SMILESCCC1(CC)C(O)CC1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H21NO3/c1-4-15(5-2)13(9-14(15)17)12-8-11(16(18)19)7-6-10(12)3/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyFAYIIPVYJOZPMZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.56
Rot. Bonds4

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

2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol (PubChem CID 81416344) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
PubChem CID81416344
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
SMILESCCC1(CC)C(O)CC1c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H21NO3/c1-4-15(5-2)13(9-14(15)17)12-8-11(16(18)19)7-6-10(12)3/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyFAYIIPVYJOZPMZ-UHFFFAOYSA-N
XLogP3.56
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol?
The IUPAC name of 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol (CID 81416344) is 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol.
What is the SMILES notation for 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol?
The canonical SMILES for 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol is CCC1(CC)C(O)CC1c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol?
The InChIKey is FAYIIPVYJOZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-15(5-2)13(9-14(15)17)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-nitrophenyl)cyclobutan-1-ol?
2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol has a molecular weight of 263.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol is sourced from PubChem (CID 81416344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).