3-diazo-4,5-dihydroanthracene-1,9-dione

C14H10N2O2 — CID 173285901

IUPAC3-diazo-4,5-dihydroanthracene-1,9-dione
SMILES[N-]=[N+]=C1CC(=O)C2=C(C=C3CC=CC=C3C2=O)C1
InChIInChI=1S/C14H10N2O2/c15-16-10-6-9-5-8-3-1-2-4-11(8)14(18)13(9)12(17)7-10/h1-2,4-5H,3,6-7H2
InChIKeyRTFAMZQYEWYFSW-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.71
Rot. Bonds

About 3-diazo-4,5-dihydroanthracene-1,9-dione

3-diazo-4,5-dihydroanthracene-1,9-dione (PubChem CID 173285901) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-diazo-4,5-dihydroanthracene-1,9-dione.

Molecular Properties

Compound Name3-diazo-4,5-dihydroanthracene-1,9-dione
PubChem CID173285901
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3-diazo-4,5-dihydroanthracene-1,9-dione
SMILES[N-]=[N+]=C1CC(=O)C2=C(C=C3CC=CC=C3C2=O)C1
InChIInChI=1S/C14H10N2O2/c15-16-10-6-9-5-8-3-1-2-4-11(8)14(18)13(9)12(17)7-10/h1-2,4-5H,3,6-7H2
InChIKeyRTFAMZQYEWYFSW-UHFFFAOYSA-N
XLogP1.71
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.71
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': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-4,5-dihydroanthracene-1,9-dione?
The IUPAC name of 3-diazo-4,5-dihydroanthracene-1,9-dione (CID 173285901) is 3-diazo-4,5-dihydroanthracene-1,9-dione.
What is the SMILES notation for 3-diazo-4,5-dihydroanthracene-1,9-dione?
The canonical SMILES for 3-diazo-4,5-dihydroanthracene-1,9-dione is [N-]=[N+]=C1CC(=O)C2=C(C=C3CC=CC=C3C2=O)C1.
What is the InChIKey of 3-diazo-4,5-dihydroanthracene-1,9-dione?
The InChIKey is RTFAMZQYEWYFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-16-10-6-9-5-8-3-1-2-4-11(8)14(18)13(9)12(17)7-10/h1-2,4-5H,3,6-7H2.
What are the key properties of 3-diazo-4,5-dihydroanthracene-1,9-dione?
3-diazo-4,5-dihydroanthracene-1,9-dione has a molecular weight of 238.25 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-4,5-dihydroanthracene-1,9-dione is sourced from PubChem (CID 173285901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).