1-(1-benzothiophen-2-yl)-3-diazopropan-2-one

C11H8N2OS — CID 100988928

IUPAC1-(1-benzothiophen-2-yl)-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)Cc1cc2ccccc2s1
InChIInChI=1S/C11H8N2OS/c12-13-7-9(14)6-10-5-8-3-1-2-4-11(8)15-10/h1-5,7H,6H2
InChIKeyNIKUSRTZGYXNRI-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.31
Rot. Bonds3

About 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one

1-(1-benzothiophen-2-yl)-3-diazopropan-2-one (PubChem CID 100988928) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-diazopropan-2-one
PubChem CID100988928
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name1-(1-benzothiophen-2-yl)-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)Cc1cc2ccccc2s1
InChIInChI=1S/C11H8N2OS/c12-13-7-9(14)6-10-5-8-3-1-2-4-11(8)15-10/h1-5,7H,6H2
InChIKeyNIKUSRTZGYXNRI-UHFFFAOYSA-N
XLogP2.31
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one (CID 100988928) is 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one is [N-]=[N+]=CC(=O)Cc1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one?
The InChIKey is NIKUSRTZGYXNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c12-13-7-9(14)6-10-5-8-3-1-2-4-11(8)15-10/h1-5,7H,6H2.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one?
1-(1-benzothiophen-2-yl)-3-diazopropan-2-one has a molecular weight of 216.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-diazopropan-2-one is sourced from PubChem (CID 100988928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).