1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol

C13H17NO4 — CID 114822901

IUPAC1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
SMILESCC1CC(C(O)Cc2ccccc2[N+](=O)[O-])CO1
InChIInChI=1S/C13H17NO4/c1-9-6-11(8-18-9)13(15)7-10-4-2-3-5-12(10)14(16)17/h2-5,9,11,13,15H,6-8H2,1H3
InChIKeySLKKEODKLDKGBR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.92
Rot. Bonds4

About 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol

1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol (PubChem CID 114822901) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
PubChem CID114822901
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
SMILESCC1CC(C(O)Cc2ccccc2[N+](=O)[O-])CO1
InChIInChI=1S/C13H17NO4/c1-9-6-11(8-18-9)13(15)7-10-4-2-3-5-12(10)14(16)17/h2-5,9,11,13,15H,6-8H2,1H3
InChIKeySLKKEODKLDKGBR-UHFFFAOYSA-N
XLogP1.92
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.92
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

4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 114822953
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
CID 66396989
3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 79763460
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
2-(2-nitrophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475379
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 107983827

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol?
The IUPAC name of 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol (CID 114822901) is 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol.
What is the SMILES notation for 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol?
The canonical SMILES for 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol is CC1CC(C(O)Cc2ccccc2[N+](=O)[O-])CO1.
What is the InChIKey of 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol?
The InChIKey is SLKKEODKLDKGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-6-11(8-18-9)13(15)7-10-4-2-3-5-12(10)14(16)17/h2-5,9,11,13,15H,6-8H2,1H3.
What are the key properties of 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol?
1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol has a molecular weight of 251.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol is sourced from PubChem (CID 114822901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).