4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol

C9H14ClN3O2 — CID 171880901

IUPAC4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)c(Cl)n1
InChIInChI=1S/C9H14ClN3O2/c10-9-5(12)1-2-6(13-9)8(15)7(14)3-4-11/h1-2,7-8,14-15H,3-4,11-12H2
InChIKeyNFDPYLCWMOEIJD-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.06
Rot. Bonds4

About 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol

4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol (PubChem CID 171880901) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol
PubChem CID171880901
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)c(Cl)n1
InChIInChI=1S/C9H14ClN3O2/c10-9-5(12)1-2-6(13-9)8(15)7(14)3-4-11/h1-2,7-8,14-15H,3-4,11-12H2
InChIKeyNFDPYLCWMOEIJD-UHFFFAOYSA-N
XLogP0.06
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol (CID 171880901) is 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol is NCCC(O)C(O)c1ccc(N)c(Cl)n1.
What is the InChIKey of 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol?
The InChIKey is NFDPYLCWMOEIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c10-9-5(12)1-2-6(13-9)8(15)7(14)3-4-11/h1-2,7-8,14-15H,3-4,11-12H2.
What are the key properties of 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol?
4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol has a molecular weight of 231.68 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171880901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).