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

C9H10N4O4S — CID 115631520

IUPACN-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCS(=O)CCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H10N4O4S/c1-18(16)5-4-10-6-2-3-7(13(14)15)9-8(6)11-17-12-9/h2-3,10H,4-5H2,1H3
InChIKeyYCMIJHDKKWDEBX-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.92
Rot. Bonds5

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

N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 115631520) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID115631520
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC NameN-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCS(=O)CCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H10N4O4S/c1-18(16)5-4-10-6-2-3-7(13(14)15)9-8(6)11-17-12-9/h2-3,10H,4-5H2,1H3
InChIKeyYCMIJHDKKWDEBX-UHFFFAOYSA-N
XLogP0.92
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.92
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

N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 115631520) is N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CS(=O)CCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is YCMIJHDKKWDEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-18(16)5-4-10-6-2-3-7(13(14)15)9-8(6)11-17-12-9/h2-3,10H,4-5H2,1H3.
What are the key properties of N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 270.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 115631520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).