2-methylnaphthalene-1,4-dione;sulfuryl diazide

C11H8N6O4S — CID 87908107

IUPAC2-methylnaphthalene-1,4-dione;sulfuryl diazide
SMILESCC1=CC(=O)c2ccccc2C1=O.[N-]=[N+]=NS(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C11H8O2.N6O2S/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-3-5-9(7,8)6-4-2/h2-6H,1H3;
InChIKeyQEMCPPRXRFPKFF-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.86
Rot. Bonds2

About 2-methylnaphthalene-1,4-dione;sulfuryl diazide

2-methylnaphthalene-1,4-dione;sulfuryl diazide (PubChem CID 87908107) has the molecular formula C11H8N6O4S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-methylnaphthalene-1,4-dione;sulfuryl diazide.

Molecular Properties

Compound Name2-methylnaphthalene-1,4-dione;sulfuryl diazide
PubChem CID87908107
Molecular FormulaC11H8N6O4S
Molecular Weight320.29 g/mol
Exact Mass320.03
IUPAC Name2-methylnaphthalene-1,4-dione;sulfuryl diazide
SMILESCC1=CC(=O)c2ccccc2C1=O.[N-]=[N+]=NS(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/C11H8O2.N6O2S/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-3-5-9(7,8)6-4-2/h2-6H,1H3;
InChIKeyQEMCPPRXRFPKFF-UHFFFAOYSA-N
XLogP2.86
TPSA165.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylnaphthalene-1,4-dione;sulfuryl diazide?
The IUPAC name of 2-methylnaphthalene-1,4-dione;sulfuryl diazide (CID 87908107) is 2-methylnaphthalene-1,4-dione;sulfuryl diazide.
What is the SMILES notation for 2-methylnaphthalene-1,4-dione;sulfuryl diazide?
The canonical SMILES for 2-methylnaphthalene-1,4-dione;sulfuryl diazide is CC1=CC(=O)c2ccccc2C1=O.[N-]=[N+]=NS(=O)(=O)N=[N+]=[N-].
What is the InChIKey of 2-methylnaphthalene-1,4-dione;sulfuryl diazide?
The InChIKey is QEMCPPRXRFPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.N6O2S/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-3-5-9(7,8)6-4-2/h2-6H,1H3;.
What are the key properties of 2-methylnaphthalene-1,4-dione;sulfuryl diazide?
2-methylnaphthalene-1,4-dione;sulfuryl diazide has a molecular weight of 320.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnaphthalene-1,4-dione;sulfuryl diazide is sourced from PubChem (CID 87908107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).