3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol

C16H21NO4 — CID 66345446

IUPAC3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
SMILESCCc1ccc(OC2CC(O)C23CCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21NO4/c1-2-11-5-6-13(12(9-11)17(19)20)21-15-10-14(18)16(15)7-3-4-8-16/h5-6,9,14-15,18H,2-4,7-8,10H2,1H3
InChIKeyWISRSIAZLQYYBW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.23
Rot. Bonds4

About 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol

3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol (PubChem CID 66345446) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol.

Molecular Properties

Compound Name3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
PubChem CID66345446
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
SMILESCCc1ccc(OC2CC(O)C23CCCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21NO4/c1-2-11-5-6-13(12(9-11)17(19)20)21-15-10-14(18)16(15)7-3-4-8-16/h5-6,9,14-15,18H,2-4,7-8,10H2,1H3
InChIKeyWISRSIAZLQYYBW-UHFFFAOYSA-N
XLogP3.23
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.23
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

3-(4-methoxy-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66367717
3-(2-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366465
2-ethoxy-3-(4-ethyl-2-nitrophenoxy)cyclobutan-1-ol
CID 104675439
3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66368711
3-(4-ethyl-2-nitrophenoxy)cyclohexan-1-one
CID 79625164
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
CID 104674118
3-(4-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366874
3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367535

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol?
The IUPAC name of 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol (CID 66345446) is 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol.
What is the SMILES notation for 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol?
The canonical SMILES for 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol is CCc1ccc(OC2CC(O)C23CCCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol?
The InChIKey is WISRSIAZLQYYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-11-5-6-13(12(9-11)17(19)20)21-15-10-14(18)16(15)7-3-4-8-16/h5-6,9,14-15,18H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol?
3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol has a molecular weight of 291.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol is sourced from PubChem (CID 66345446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).