(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol

C14H12ClNO4 — CID 63374746

IUPAC(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClNO4/c1-9(17)10-2-5-12(6-3-10)20-14-8-11(15)4-7-13(14)16(18)19/h2-9,17H,1H3/t9-/m0/s1
InChIKeyHBOVMPUOTJFLIP-VIFPVBQESA-N
MW293.71 g/mol
LogP4.09
Rot. Bonds4

About (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol

(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol (PubChem CID 63374746) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
PubChem CID63374746
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClNO4/c1-9(17)10-2-5-12(6-3-10)20-14-8-11(15)4-7-13(14)16(18)19/h2-9,17H,1H3/t9-/m0/s1
InChIKeyHBOVMPUOTJFLIP-VIFPVBQESA-N
XLogP4.09
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 54.09
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-[5-(5-chloro-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 83124657
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 78938627
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
(1R)-1-[3-fluoro-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanol
CID 63374590
1-[4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831899

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol (CID 63374746) is (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol is C[C@H](O)c1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol?
The InChIKey is HBOVMPUOTJFLIP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-9(17)10-2-5-12(6-3-10)20-14-8-11(15)4-7-13(14)16(18)19/h2-9,17H,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol?
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol has a molecular weight of 293.71 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 63374746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).