2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one

C13H15N3O4 — CID 159823876

IUPAC2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
SMILESCC(C)C(=O)CCCc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H15N3O4/c1-8(2)11(17)5-3-4-9-6-7-10(16(18)19)13-12(9)14-20-15-13/h6-8H,3-5H2,1-2H3
InChIKeyUOYLLNQLHFJDIH-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.68
Rot. Bonds6

About 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one

2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one (PubChem CID 159823876) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
PubChem CID159823876
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
SMILESCC(C)C(=O)CCCc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H15N3O4/c1-8(2)11(17)5-3-4-9-6-7-10(16(18)19)13-12(9)14-20-15-13/h6-8H,3-5H2,1-2H3
InChIKeyUOYLLNQLHFJDIH-UHFFFAOYSA-N
XLogP2.68
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.68
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

2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
CID 87882695
CID 87882695
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
2-[[(2R)-3-hexadecanoyloxy-2-[6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102255852
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol
CID 142947198
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one?
The IUPAC name of 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one (CID 159823876) is 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one?
The canonical SMILES for 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one is CC(C)C(=O)CCCc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one?
The InChIKey is UOYLLNQLHFJDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(2)11(17)5-3-4-9-6-7-10(16(18)19)13-12(9)14-20-15-13/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one?
2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one has a molecular weight of 277.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one is sourced from PubChem (CID 159823876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).