5-nitro-4-pentyldioxazine

C8H12N2O4 — CID 174370145

IUPAC5-nitro-4-pentyldioxazine
SMILESCCCCCC1=NOOC=C1[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4/c1-2-3-4-5-7-8(10(11)12)6-13-14-9-7/h6H,2-5H2,1H3
InChIKeyUKEYPTJXIPVSOX-UHFFFAOYSA-N
MW200.19 g/mol
LogP2.00
Rot. Bonds5

About 5-nitro-4-pentyldioxazine

5-nitro-4-pentyldioxazine (PubChem CID 174370145) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-nitro-4-pentyldioxazine.

Molecular Properties

Compound Name5-nitro-4-pentyldioxazine
PubChem CID174370145
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name5-nitro-4-pentyldioxazine
SMILESCCCCCC1=NOOC=C1[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4/c1-2-3-4-5-7-8(10(11)12)6-13-14-9-7/h6H,2-5H2,1H3
InChIKeyUKEYPTJXIPVSOX-UHFFFAOYSA-N
XLogP2.00
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-nitro-4-pentyldioxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-6-pentylpyridine
CID 141164963
3-pentyl-1,2-thiazol-4-one
CID 70257179
2-hexyl-4-nitro-6-nitrosopyridine
CID 88841821
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
3,4-dihexyl-2,5-dinitrothiophene
CID 141484131
4-nitro-5-pentylpyridin-3-amine
CID 67637376
5-nitro-4-pentylpyridin-2-amine
CID 67635869
4-butyl-5-nitro-2H-triazole
CID 15751540
2-heptadecyloxirene
CID 91445376
4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
CID 135677576
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224
3-bromo-5-nitro-2-octyl-1H-pyrrole
CID 46179696

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-pentyldioxazine?
The IUPAC name of 5-nitro-4-pentyldioxazine (CID 174370145) is 5-nitro-4-pentyldioxazine.
What is the SMILES notation for 5-nitro-4-pentyldioxazine?
The canonical SMILES for 5-nitro-4-pentyldioxazine is CCCCCC1=NOOC=C1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-pentyldioxazine?
The InChIKey is UKEYPTJXIPVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-2-3-4-5-7-8(10(11)12)6-13-14-9-7/h6H,2-5H2,1H3.
What are the key properties of 5-nitro-4-pentyldioxazine?
5-nitro-4-pentyldioxazine has a molecular weight of 200.19 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-pentyldioxazine is sourced from PubChem (CID 174370145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).