4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol

C11H14ClN3O3 — CID 171879350

IUPAC4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Cl)cc1CO
InChIInChI=1S/C11H14ClN3O3/c12-8-1-2-9(7(5-8)6-16)11(18)10(17)3-4-14-15-13/h1-2,5,10-11,16-18H,3-4,6H2
InChIKeyOHLAMVJCEBMQDW-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.93
Rot. Bonds6

About 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol

4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol (PubChem CID 171879350) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
PubChem CID171879350
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Cl)cc1CO
InChIInChI=1S/C11H14ClN3O3/c12-8-1-2-9(7(5-8)6-16)11(18)10(17)3-4-14-15-13/h1-2,5,10-11,16-18H,3-4,6H2
InChIKeyOHLAMVJCEBMQDW-UHFFFAOYSA-N
XLogP1.93
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
3-azido-1-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170826888

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol (CID 171879350) is 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc(Cl)cc1CO.
What is the InChIKey of 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The InChIKey is OHLAMVJCEBMQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c12-8-1-2-9(7(5-8)6-16)11(18)10(17)3-4-14-15-13/h1-2,5,10-11,16-18H,3-4,6H2.
What are the key properties of 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol has a molecular weight of 271.70 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171879350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).