2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione

C15H8N4O4S — CID 548037

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1nnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)s1
InChIInChI=1S/C15H8N4O4S/c1-7-16-17-15(24-7)18-13(20)9-4-2-3-8-11(19(22)23)6-5-10(12(8)9)14(18)21/h2-6H,1H3
InChIKeyPSRMOLGWPSXUTN-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.71
Rot. Bonds2

About 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione

2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 548037) has the molecular formula C15H8N4O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID548037
Molecular FormulaC15H8N4O4S
Molecular Weight340.32 g/mol
Exact Mass340.03
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1nnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)s1
InChIInChI=1S/C15H8N4O4S/c1-7-16-17-15(24-7)18-13(20)9-4-2-3-8-11(19(22)23)6-5-10(12(8)9)14(18)21/h2-6H,1H3
InChIKeyPSRMOLGWPSXUTN-UHFFFAOYSA-N
XLogP2.71
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1142443
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208
2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 6144923
N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 17171664

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 548037) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1nnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is PSRMOLGWPSXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O4S/c1-7-16-17-15(24-7)18-13(20)9-4-2-3-8-11(19(22)23)6-5-10(12(8)9)14(18)21/h2-6H,1H3.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 340.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 548037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).