(1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol

C13H11ClN2O4 — CID 83124657

IUPAC(1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H11ClN2O4/c1-8(17)11-4-3-10(7-15-11)20-13-6-9(14)2-5-12(13)16(18)19/h2-8,17H,1H3/t8-/m0/s1
InChIKeyCWFBTDSXTAQSDH-QMMMGPOBSA-N
MW294.69 g/mol
LogP3.49
Rot. Bonds4

About (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol

(1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol (PubChem CID 83124657) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol
PubChem CID83124657
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name(1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H11ClN2O4/c1-8(17)11-4-3-10(7-15-11)20-13-6-9(14)2-5-12(13)16(18)19/h2-8,17H,1H3/t8-/m0/s1
InChIKeyCWFBTDSXTAQSDH-QMMMGPOBSA-N
XLogP3.49
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[5-(5-methoxy-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 102702826
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 83124582
1-[5-(2-chloro-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125212
(1R)-1-[5-(4-fluoro-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 83124972
(1R)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125617
(1R)-1-[5-(4,5-dichloro-2-nitrophenoxy)-2-pyridinyl]ethanamine
CID 107500145
(1R)-1-[5-(4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125211
(1S)-1-[5-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83109459
1-[5-(3,5-dichlorophenoxy)-2-pyridinyl]ethanol
CID 83125125
1-[5-(3-fluoro-4-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940569
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940567

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol?
The IUPAC name of (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol (CID 83124657) is (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol.
What is the SMILES notation for (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol?
The canonical SMILES for (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol is C[C@H](O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol?
The InChIKey is CWFBTDSXTAQSDH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-8(17)11-4-3-10(7-15-11)20-13-6-9(14)2-5-12(13)16(18)19/h2-8,17H,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol?
(1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol has a molecular weight of 294.69 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol is sourced from PubChem (CID 83124657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).