7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole

C12H4N6O6S — CID 71764177

IUPAC7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nonc12
InChIInChI=1S/C12H4N6O6S/c19-17(20)5-1-3-7(11-9(5)13-23-15-11)25-8-4-2-6(18(21)22)10-12(8)16-24-14-10/h1-4H
InChIKeyDNMPLRCZFMIDHW-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.73
Rot. Bonds4

About 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole

7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole (PubChem CID 71764177) has the molecular formula C12H4N6O6S and a molecular weight of 360.27 g/mol. Its IUPAC name is 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
PubChem CID71764177
Molecular FormulaC12H4N6O6S
Molecular Weight360.27 g/mol
Exact Mass359.99
IUPAC Name7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nonc12
InChIInChI=1S/C12H4N6O6S/c19-17(20)5-1-3-7(11-9(5)13-23-15-11)25-8-4-2-6(18(21)22)10-12(8)16-24-14-10/h1-4H
InChIKeyDNMPLRCZFMIDHW-UHFFFAOYSA-N
XLogP2.73
TPSA164.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole
CID 11323005
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol
CID 142947198
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine
CID 143111001
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol
CID 137084877
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole?
The IUPAC name of 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole (CID 71764177) is 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nonc12.
What is the InChIKey of 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole?
The InChIKey is DNMPLRCZFMIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N6O6S/c19-17(20)5-1-3-7(11-9(5)13-23-15-11)25-8-4-2-6(18(21)22)10-12(8)16-24-14-10/h1-4H.
What are the key properties of 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole?
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole has a molecular weight of 360.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 71764177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).