(1S)-2-azido-1-(3-chlorophenyl)ethanol

C8H8ClN3O — CID 59761679

IUPAC(1S)-2-azido-1-(3-chlorophenyl)ethanol
SMILES[N-]=[N+]=NC[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C8H8ClN3O/c9-7-3-1-2-6(4-7)8(13)5-11-12-10/h1-4,8,13H,5H2/t8-/m1/s1
InChIKeyQYTYWBUGBYVQGC-MRVPVSSYSA-N
MW197.63 g/mol
LogP2.68
Rot. Bonds3

About (1S)-2-azido-1-(3-chlorophenyl)ethanol

(1S)-2-azido-1-(3-chlorophenyl)ethanol (PubChem CID 59761679) has the molecular formula C8H8ClN3O and a molecular weight of 197.63 g/mol. Its IUPAC name is (1S)-2-azido-1-(3-chlorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-azido-1-(3-chlorophenyl)ethanol
PubChem CID59761679
Molecular FormulaC8H8ClN3O
Molecular Weight197.63 g/mol
Exact Mass197.04
IUPAC Name(1S)-2-azido-1-(3-chlorophenyl)ethanol
SMILES[N-]=[N+]=NC[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C8H8ClN3O/c9-7-3-1-2-6(4-7)8(13)5-11-12-10/h1-4,8,13H,5H2/t8-/m1/s1
InChIKeyQYTYWBUGBYVQGC-MRVPVSSYSA-N
XLogP2.68
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-(3-fluorophenyl)ethanol
CID 83093254
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
4-(2-azido-1-hydroxyethyl)phenol
CID 102442707
3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
2-azido-1-(2-chlorophenyl)ethanol
CID 86674103
(1S)-2-azido-1-(3,5-dimethylphenyl)ethanol
CID 83092772
(3-chlorophenyl)methanediol
CID 20679602
2-azido-1-(9H-carbazol-2-yl)ethanol
CID 3878794
(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide
CID 57355782
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554

Frequently Asked Questions

What is the IUPAC name of (1S)-2-azido-1-(3-chlorophenyl)ethanol?
The IUPAC name of (1S)-2-azido-1-(3-chlorophenyl)ethanol (CID 59761679) is (1S)-2-azido-1-(3-chlorophenyl)ethanol.
What is the SMILES notation for (1S)-2-azido-1-(3-chlorophenyl)ethanol?
The canonical SMILES for (1S)-2-azido-1-(3-chlorophenyl)ethanol is [N-]=[N+]=NC[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1S)-2-azido-1-(3-chlorophenyl)ethanol?
The InChIKey is QYTYWBUGBYVQGC-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c9-7-3-1-2-6(4-7)8(13)5-11-12-10/h1-4,8,13H,5H2/t8-/m1/s1.
What are the key properties of (1S)-2-azido-1-(3-chlorophenyl)ethanol?
(1S)-2-azido-1-(3-chlorophenyl)ethanol has a molecular weight of 197.63 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-azido-1-(3-chlorophenyl)ethanol is sourced from PubChem (CID 59761679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).