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

C15H19NO4 — CID 66368711

IUPAC3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
SMILESCc1cc(OC2CC(O)C23CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-10-8-11(4-5-12(10)16(18)19)20-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,13-14,17H,2-3,6-7,9H2,1H3
InChIKeyNBDCIKYUCFRCPL-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.98
Rot. Bonds3

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

3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol (PubChem CID 66368711) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol.

Molecular Properties

Compound Name3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
PubChem CID66368711
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
SMILESCc1cc(OC2CC(O)C23CCCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-10-8-11(4-5-12(10)16(18)19)20-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,13-14,17H,2-3,6-7,9H2,1H3
InChIKeyNBDCIKYUCFRCPL-UHFFFAOYSA-N
XLogP2.98
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.98
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-(4-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366874
3-(4-chloro-3-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367315
3-(4-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367094
3-(3,5-dimethylphenoxy)spiro[3.4]octan-1-ol
CID 66366462
3-(2-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366465
3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66345446
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
CID 66343285
4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
CID 66343559
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
CID 63703701
3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
CID 66346570

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol?
The IUPAC name of 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol (CID 66368711) is 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol.
What is the SMILES notation for 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol?
The canonical SMILES for 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol is Cc1cc(OC2CC(O)C23CCCC3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol?
The InChIKey is NBDCIKYUCFRCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-8-11(4-5-12(10)16(18)19)20-14-9-13(17)15(14)6-2-3-7-15/h4-5,8,13-14,17H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol?
3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol has a molecular weight of 277.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol is sourced from PubChem (CID 66368711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).