1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol

C16H17NO4 — CID 63062121

IUPAC1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
SMILESCC(O)c1ccccc1OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c1-12(18)14-7-3-5-9-16(14)21-11-10-13-6-2-4-8-15(13)17(19)20/h2-9,12,18H,10-11H2,1H3
InChIKeyCHQMVXADYQWQIF-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol

1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol (PubChem CID 63062121) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
PubChem CID63062121
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
SMILESCC(O)c1ccccc1OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c1-12(18)14-7-3-5-9-16(14)21-11-10-13-6-2-4-8-15(13)17(19)20/h2-9,12,18H,10-11H2,1H3
InChIKeyCHQMVXADYQWQIF-UHFFFAOYSA-N
XLogP3.27
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.27
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

(1S)-1-[4-fluoro-2-[(2-nitrophenyl)methoxy]phenyl]ethanol
CID 63366105
(1R)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanol
CID 79557153
2-fluoro-1-methyl-3-[2-(2-nitrophenyl)ethoxy]benzene
CID 107661881
(1S)-1-[2-(2-phenylethoxy)phenyl]ethanol
CID 78931363
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
1-(2-propoxyphenyl)ethanol
CID 43503976
(1S)-1-[2-(2-hydroxyethoxy)phenyl]ethanol
CID 78931625
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
(1R)-1-[2-(3-fluoropropoxy)phenyl]ethanol
CID 81114221
1-[2-(4-methylpentoxy)phenyl]ethanol
CID 112684876

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol?
The IUPAC name of 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol (CID 63062121) is 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol is CC(O)c1ccccc1OCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol?
The InChIKey is CHQMVXADYQWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12(18)14-7-3-5-9-16(14)21-11-10-13-6-2-4-8-15(13)17(19)20/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol?
1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol has a molecular weight of 287.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol is sourced from PubChem (CID 63062121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).