(2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol

C10H12BrN3O — CID 118067635

IUPAC(2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol
SMILESCc1cccc([C@](C)(O)CN=[N+]=[N-])c1Br
InChIInChI=1S/C10H12BrN3O/c1-7-4-3-5-8(9(7)11)10(2,15)6-13-14-12/h3-5,15H,6H2,1-2H3/t10-/m1/s1
InChIKeyHOLLRRGWQKNMNO-SNVBAGLBSA-N
MW270.13 g/mol
LogP3.28
Rot. Bonds3

About (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol

(2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol (PubChem CID 118067635) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol
PubChem CID118067635
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name(2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol
SMILESCc1cccc([C@](C)(O)CN=[N+]=[N-])c1Br
InChIInChI=1S/C10H12BrN3O/c1-7-4-3-5-8(9(7)11)10(2,15)6-13-14-12/h3-5,15H,6H2,1-2H3/t10-/m1/s1
InChIKeyHOLLRRGWQKNMNO-SNVBAGLBSA-N
XLogP3.28
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.28
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

(2S)-1-azido-2-(2-chlorophenyl)propan-2-ol
CID 70910200
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(1R)-1-(2-bromo-3-methylphenyl)-1-phenylethanol
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1-azido-2-(2-bromo-5-phenylmethoxyphenyl)propan-2-ol
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[(2-bromo-3-methylphenyl)-difluoromethyl]phosphonic acid
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2-[2-(chloromethyl)-3-methylphenyl]propan-2-ol
CID 57235930
3-azido-2-(azidomethyl)propane-1,2-diol
CID 102516062
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
4-amino-3,3-dimethyl-2-(2-methylphenyl)butan-2-ol
CID 79127709
2-azido-1-bromo-3-methylbenzene
CID 151337458
N-(2-azidoethyl)-2,6-dimethylbenzamide
CID 103845737
2-(3-azidoprop-1-enyl)-6-methylphenol
CID 169461388

Frequently Asked Questions

What is the IUPAC name of (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol?
The IUPAC name of (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol (CID 118067635) is (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol?
The canonical SMILES for (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol is Cc1cccc([C@](C)(O)CN=[N+]=[N-])c1Br.
What is the InChIKey of (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol?
The InChIKey is HOLLRRGWQKNMNO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-7-4-3-5-8(9(7)11)10(2,15)6-13-14-12/h3-5,15H,6H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol?
(2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol has a molecular weight of 270.13 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-azido-2-(2-bromo-3-methylphenyl)propan-2-ol is sourced from PubChem (CID 118067635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).