4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol

C13H13ClN4O3 — CID 171880625

IUPAC4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C13H13ClN4O3/c14-9-6-8(12(20)10(19)3-5-17-18-15)13(21)11-7(9)2-1-4-16-11/h1-2,4,6,10,12,19-21H,3,5H2
InChIKeyDCBIMXLYIJABDX-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.69
Rot. Bonds5

About 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol

4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol (PubChem CID 171880625) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
PubChem CID171880625
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(Cl)c2cccnc2c1O
InChIInChI=1S/C13H13ClN4O3/c14-9-6-8(12(20)10(19)3-5-17-18-15)13(21)11-7(9)2-1-4-16-11/h1-2,4,6,10,12,19-21H,3,5H2
InChIKeyDCBIMXLYIJABDX-UHFFFAOYSA-N
XLogP2.69
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-chloro-1-(5-chloro-8-hydroxyquinolin-7-yl)propane-1,2-diol
CID 171863193
S-[4-(5-chloro-8-hydroxyquinolin-7-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171877044
5-chloro-7-pentan-3-ylquinolin-8-ol
CID 91402893
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
tert-butyl N-[3-(5-chloro-8-hydroxyquinolin-7-yl)-2,3-dihydroxypropyl]carbamate
CID 170833275
4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
CID 171880596
5-chloro-7-[hydroxy(pyridin-3-yl)methyl]quinolin-8-ol
CID 146026296
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171880559
5,7-dichloroquinolin-8-ol;nickel
CID 175096460
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol (CID 171880625) is 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cc(Cl)c2cccnc2c1O.
What is the InChIKey of 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol?
The InChIKey is DCBIMXLYIJABDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-9-6-8(12(20)10(19)3-5-17-18-15)13(21)11-7(9)2-1-4-16-11/h1-2,4,6,10,12,19-21H,3,5H2.
What are the key properties of 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol?
4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol has a molecular weight of 308.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol is sourced from PubChem (CID 171880625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).