3,5-dimethyl-4-nitro-1,2-benzoxazole

C9H8N2O3 — CID 15561249

IUPAC3,5-dimethyl-4-nitro-1,2-benzoxazole
SMILESCc1ccc2onc(C)c2c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-5-3-4-7-8(6(2)10-14-7)9(5)11(12)13/h3-4H,1-2H3
InChIKeyACFHEJUHVAQGCK-UHFFFAOYSA-N
MW192.17 g/mol
LogP2.35
Rot. Bonds1

About 3,5-dimethyl-4-nitro-1,2-benzoxazole

3,5-dimethyl-4-nitro-1,2-benzoxazole (PubChem CID 15561249) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitro-1,2-benzoxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-nitro-1,2-benzoxazole
PubChem CID15561249
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3,5-dimethyl-4-nitro-1,2-benzoxazole
SMILESCc1ccc2onc(C)c2c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-5-3-4-7-8(6(2)10-14-7)9(5)11(12)13/h3-4H,1-2H3
InChIKeyACFHEJUHVAQGCK-UHFFFAOYSA-N
XLogP2.35
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
5-methyl-4-nitro-1,3-benzoxazole
CID 170638026
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
6-methyl-5-nitroquinoxaline
CID 55271660
5-methoxy-3-methyl-4-nitro-1,2-oxazole
CID 12794616
2-(3-methyl-4-nitro-1,2-oxazol-5-yl)phenol
CID 135818846
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole
CID 172907540
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
3-methyl-1,2-benzoxazol-4-ol
CID 135429940
3,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzenesulfonamide
CID 91652653
4-iodo-3-methyl-1,2-benzoxazole
CID 150470662

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-nitro-1,2-benzoxazole?
The IUPAC name of 3,5-dimethyl-4-nitro-1,2-benzoxazole (CID 15561249) is 3,5-dimethyl-4-nitro-1,2-benzoxazole.
What is the SMILES notation for 3,5-dimethyl-4-nitro-1,2-benzoxazole?
The canonical SMILES for 3,5-dimethyl-4-nitro-1,2-benzoxazole is Cc1ccc2onc(C)c2c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-nitro-1,2-benzoxazole?
The InChIKey is ACFHEJUHVAQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-5-3-4-7-8(6(2)10-14-7)9(5)11(12)13/h3-4H,1-2H3.
What are the key properties of 3,5-dimethyl-4-nitro-1,2-benzoxazole?
3,5-dimethyl-4-nitro-1,2-benzoxazole has a molecular weight of 192.17 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitro-1,2-benzoxazole is sourced from PubChem (CID 15561249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).