4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole

C13H17N3O4 — CID 135302663

IUPAC4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole
SMILESCCCC(C)(CC)Oc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H17N3O4/c1-4-8-13(3,5-2)19-10-7-6-9(16(17)18)11-12(10)15-20-14-11/h6-7H,4-5,8H2,1-3H3
InChIKeyDMROJTHKXFHDED-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.48
Rot. Bonds6

About 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole

4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole (PubChem CID 135302663) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole
PubChem CID135302663
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole
SMILESCCCC(C)(CC)Oc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H17N3O4/c1-4-8-13(3,5-2)19-10-7-6-9(16(17)18)11-12(10)15-20-14-11/h6-7H,4-5,8H2,1-3H3
InChIKeyDMROJTHKXFHDED-UHFFFAOYSA-N
XLogP3.48
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3,3-dimethylhex-1-ene;7-methyl-4-nitro-2,1,3-benzoxadiazole;propane
CID 144531295
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole
CID 114469249
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085
CID 87882695
CID 87882695
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole (CID 135302663) is 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole is CCCC(C)(CC)Oc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole?
The InChIKey is DMROJTHKXFHDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-8-13(3,5-2)19-10-7-6-9(16(17)18)11-12(10)15-20-14-11/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole?
4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole has a molecular weight of 279.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 135302663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).