6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine

C13H8ClN3O3 — CID 82337729

IUPAC6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESCc1ccc(-c2nc3cc(Cl)cnc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClN3O3/c1-7-2-3-8(4-11(7)17(18)19)12-16-10-5-9(14)6-15-13(10)20-12/h2-6H,1H3
InChIKeyHSWLKLNCMGCUIL-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.76
Rot. Bonds2

About 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine

6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 82337729) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
PubChem CID82337729
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESCc1ccc(-c2nc3cc(Cl)cnc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClN3O3/c1-7-2-3-8(4-11(7)17(18)19)12-16-10-5-9(14)6-15-13(10)20-12/h2-6H,1H3
InChIKeyHSWLKLNCMGCUIL-UHFFFAOYSA-N
XLogP3.76
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(3,4-dimethylphenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 82337689
6-chloro-2-(3,4-dimethoxyphenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 82337691
6-chloro-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82337728
6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 2974348
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
6-chloro-2-pyridin-3-yl-[1,3]oxazolo[5,4-b]pyridine
CID 82337706
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
CID 134628498
2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
CID 1345437
1-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071475
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine (CID 82337729) is 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine is Cc1ccc(-c2nc3cc(Cl)cnc3o2)cc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is HSWLKLNCMGCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c1-7-2-3-8(4-11(7)17(18)19)12-16-10-5-9(14)6-15-13(10)20-12/h2-6H,1H3.
What are the key properties of 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 289.68 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 82337729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).