3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole

C13H12N2O2Se — CID 153406990

IUPAC3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole
SMILESO=[N+]([O-])c1ccc(-c2n[se]c3c2CCCC3)cc1
InChIInChI=1S/C13H12N2O2Se/c16-15(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-14-13/h5-8H,1-4H2
InChIKeyBTQQGMYZLPSJDL-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.59
Rot. Bonds2

About 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole

3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole (PubChem CID 153406990) has the molecular formula C13H12N2O2Se and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole
PubChem CID153406990
Molecular FormulaC13H12N2O2Se
Molecular Weight307.21 g/mol
Exact Mass308.01
IUPAC Name3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole
SMILESO=[N+]([O-])c1ccc(-c2n[se]c3c2CCCC3)cc1
InChIInChI=1S/C13H12N2O2Se/c16-15(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-14-13/h5-8H,1-4H2
InChIKeyBTQQGMYZLPSJDL-UHFFFAOYSA-N
XLogP2.59
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Benzophenone, 4-nitro-, oxime
CID 6506582
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011118
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011119
n-Hydroxy-1,1-bis(4-nitrophenyl)methanimine
CID 289708
3,4-Bis(3-nitrophenyl)-1,2,5-oxadiazole 2-oxide
CID 286537
4-(4-Nitrophenyl)-1,2,3-selenadiazole
CID 4386498
4-(4-Nitrophenyl)-2-phenyl-1,3-selenazole
CID 11484289
p-Nitrobenzophenone oxime
CID 181133
Di-(p-nitrophenyl)furoxane
CID 11267426
1-[Diazo(phenyl)methyl]-4-nitrobenzene
CID 13000852
5-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 149252697
N-[2-(4-Nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 71393953

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole?
The IUPAC name of 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole (CID 153406990) is 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole.
What is the SMILES notation for 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole?
The canonical SMILES for 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole is O=[N+]([O-])c1ccc(-c2n[se]c3c2CCCC3)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole?
The InChIKey is BTQQGMYZLPSJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2Se/c16-15(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-14-13/h5-8H,1-4H2.
What are the key properties of 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole?
3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole has a molecular weight of 307.21 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole is sourced from PubChem (CID 153406990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).