3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol

C8H8ClN5O4 — CID 170826393

IUPAC3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C8H8ClN5O4/c9-8-5(1-4(2-11-8)14(17)18)7(16)6(15)3-12-13-10/h1-2,6-7,15-16H,3H2
InChIKeyQMGSHPRQDCFTBH-UHFFFAOYSA-N
MW273.64 g/mol
LogP1.35
Rot. Bonds5

About 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol

3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol (PubChem CID 170826393) has the molecular formula C8H8ClN5O4 and a molecular weight of 273.64 g/mol. Its IUPAC name is 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
PubChem CID170826393
Molecular FormulaC8H8ClN5O4
Molecular Weight273.64 g/mol
Exact Mass273.03
IUPAC Name3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C8H8ClN5O4/c9-8-5(1-4(2-11-8)14(17)18)7(16)6(15)3-12-13-10/h1-2,6-7,15-16H,3H2
InChIKeyQMGSHPRQDCFTBH-UHFFFAOYSA-N
XLogP1.35
TPSA145.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.64
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
methyl 3-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
CID 170825704
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
3-azido-1-(2-chloroquinolin-3-yl)propane-1,2-diol
CID 170826792
3-azido-1-(5-fluoro-2-methyl-3-nitrophenyl)propane-1,2-diol
CID 170826691
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol (CID 170826393) is 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol?
The InChIKey is QMGSHPRQDCFTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O4/c9-8-5(1-4(2-11-8)14(17)18)7(16)6(15)3-12-13-10/h1-2,6-7,15-16H,3H2.
What are the key properties of 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol?
3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol has a molecular weight of 273.64 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 170826393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).