1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol

C10H12Cl2N4O2 — CID 171879542

IUPAC1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C10H12Cl2N4O2/c11-6-3-5(13)4-7(12)9(6)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2,13H2
InChIKeyYGTGTYKZCVXKGZ-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.67
Rot. Bonds5

About 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol

1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol (PubChem CID 171879542) has the molecular formula C10H12Cl2N4O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
PubChem CID171879542
Molecular FormulaC10H12Cl2N4O2
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C10H12Cl2N4O2/c11-6-3-5(13)4-7(12)9(6)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2,13H2
InChIKeyYGTGTYKZCVXKGZ-UHFFFAOYSA-N
XLogP2.67
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171880559
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
2-(4-azido-1,2-dihydroxybutyl)-3-chlorobenzoic acid
CID 171879727
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol?
The IUPAC name of 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol (CID 171879542) is 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol?
The canonical SMILES for 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol?
The InChIKey is YGTGTYKZCVXKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4O2/c11-6-3-5(13)4-7(12)9(6)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2,13H2.
What are the key properties of 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol?
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol has a molecular weight of 291.14 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol is sourced from PubChem (CID 171879542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).