N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C10H12N4O4S — CID 115764263

IUPACN-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(CNc1ccc([N+](=O)[O-])c2nonc12)S(C)=O
InChIInChI=1S/C10H12N4O4S/c1-6(19(2)17)5-11-7-3-4-8(14(15)16)10-9(7)12-18-13-10/h3-4,6,11H,5H2,1-2H3
InChIKeyUSDZIQBUXNVLMD-UHFFFAOYSA-N
MW284.30 g/mol
LogP1.31
Rot. Bonds5

About N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 115764263) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID115764263
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC NameN-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(CNc1ccc([N+](=O)[O-])c2nonc12)S(C)=O
InChIInChI=1S/C10H12N4O4S/c1-6(19(2)17)5-11-7-3-4-8(14(15)16)10-9(7)12-18-13-10/h3-4,6,11H,5H2,1-2H3
InChIKeyUSDZIQBUXNVLMD-UHFFFAOYSA-N
XLogP1.31
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide
CID 42640
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
7-(Azepan-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 2836642
4-Benzofurazanamine, 7-nitro-N-propyl-
CID 606440
4-Nitro-7-piperazino-2,1,3-benzoxadiazole
CID 10586684
N5,N5-diethylbenzo[c][1,2,5]oxadiazole-4,5-diamine
CID 666403
5-(Butylamino)-4-nitro-2,1,3-benzothiadiazole
CID 3476606
7-nitro-N-(4-(piperidin-1-yl)butyl)benzo[c][1,2,5]oxadiazol-4-amine
CID 44409959

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 115764263) is N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CC(CNc1ccc([N+](=O)[O-])c2nonc12)S(C)=O.
What is the InChIKey of N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is USDZIQBUXNVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-6(19(2)17)5-11-7-3-4-8(14(15)16)10-9(7)12-18-13-10/h3-4,6,11H,5H2,1-2H3.
What are the key properties of N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 284.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 115764263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).