1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol

C9H12ClN5O2 — CID 171880559

IUPAC1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(N)ccnc1Cl
InChIInChI=1S/C9H12ClN5O2/c10-9-7(5(11)1-3-13-9)8(17)6(16)2-4-14-15-12/h1,3,6,8,16-17H,2,4H2,(H2,11,13)
InChIKeyXNVKDLHMWSBEQS-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.41
Rot. Bonds5

About 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol

1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol (PubChem CID 171880559) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
PubChem CID171880559
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(N)ccnc1Cl
InChIInChI=1S/C9H12ClN5O2/c10-9-7(5(11)1-3-13-9)8(17)6(16)2-4-14-15-12/h1,3,6,8,16-17H,2,4H2,(H2,11,13)
InChIKeyXNVKDLHMWSBEQS-UHFFFAOYSA-N
XLogP1.41
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
1-(5-amino-2-pyridinyl)-4-azidobutane-1,2-diol
CID 171878923
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
4-azido-1-(6-chloropyridazin-3-yl)butane-1,2-diol
CID 171880517
4-azido-1-[4-(hydroxymethyl)-2-pyridinyl]butane-1,2-diol
CID 171879244
4-azido-1-(2-methyl-4-pyridinyl)butane-1,2-diol
CID 171878958
4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
CID 171880596
1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872018
4-chloro-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171893518

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol?
The IUPAC name of 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol (CID 171880559) is 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol?
The canonical SMILES for 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1c(N)ccnc1Cl.
What is the InChIKey of 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol?
The InChIKey is XNVKDLHMWSBEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c10-9-7(5(11)1-3-13-9)8(17)6(16)2-4-14-15-12/h1,3,6,8,16-17H,2,4H2,(H2,11,13).
What are the key properties of 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol?
1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol has a molecular weight of 257.68 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol is sourced from PubChem (CID 171880559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).