2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine

C11H16N4O2Se — CID 164771378

IUPAC2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2c1=N[Se](C)(C)N=2
InChIInChI=1S/C11H16N4O2Se/c1-4-7-12-8-5-6-9(15(16)17)11-10(8)13-18(2,3)14-11/h5-6,12H,4,7H2,1-3H3
InChIKeyCUCZEOYCTPNGRM-UHFFFAOYSA-N
MW315.24 g/mol
LogP1.37
Rot. Bonds4

About 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine

2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine (PubChem CID 164771378) has the molecular formula C11H16N4O2Se and a molecular weight of 315.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine
PubChem CID164771378
Molecular FormulaC11H16N4O2Se
Molecular Weight315.24 g/mol
Exact Mass316.04
IUPAC Name2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2c1=N[Se](C)(C)N=2
InChIInChI=1S/C11H16N4O2Se/c1-4-7-12-8-5-6-9(15(16)17)11-10(8)13-18(2,3)14-11/h5-6,12H,4,7H2,1-3H3
InChIKeyCUCZEOYCTPNGRM-UHFFFAOYSA-N
XLogP1.37
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dinitro-N-propylnaphthalen-1-amine
CID 25215565
5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-nitro-3-(propylamino)benzonitrile
CID 115763494
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
CID 124804679
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-[3-nitro-4-(propylamino)phenyl]propanamide
CID 90820833
6-butyl-5-nitro-N-propylpyridin-2-amine
CID 106659336
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine?
The IUPAC name of 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine (CID 164771378) is 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine.
What is the SMILES notation for 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine?
The canonical SMILES for 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine is CCCNc1ccc([N+](=O)[O-])c2c1=N[Se](C)(C)N=2.
What is the InChIKey of 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine?
The InChIKey is CUCZEOYCTPNGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2Se/c1-4-7-12-8-5-6-9(15(16)17)11-10(8)13-18(2,3)14-11/h5-6,12H,4,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine?
2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine has a molecular weight of 315.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-nitro-N-propyl-2λ4,1,3-benzoselenadiazol-7-amine is sourced from PubChem (CID 164771378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).