3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione

C21H18N2O6 — CID 85421526

IUPAC3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(CCC(=O)C=[N+]=[N-])cc(OC)c1C2=O
InChIInChI=1S/C21H18N2O6/c1-27-13-8-15-19(17(9-13)29-3)21(26)18-14(20(15)25)6-11(7-16(18)28-2)4-5-12(24)10-23-22/h6-10H,4-5H2,1-3H3
InChIKeyPYUPSWRBJUGTEE-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.29
Rot. Bonds7

About 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione

3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione (PubChem CID 85421526) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione
PubChem CID85421526
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(CCC(=O)C=[N+]=[N-])cc(OC)c1C2=O
InChIInChI=1S/C21H18N2O6/c1-27-13-8-15-19(17(9-13)29-3)21(26)18-14(20(15)25)6-11(7-16(18)28-2)4-5-12(24)10-23-22/h6-10H,4-5H2,1-3H3
InChIKeyPYUPSWRBJUGTEE-UHFFFAOYSA-N
XLogP2.29
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The IUPAC name of 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione (CID 85421526) is 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione.
What is the SMILES notation for 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The canonical SMILES for 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione is COc1cc(OC)c2c(c1)C(=O)c1cc(CCC(=O)C=[N+]=[N-])cc(OC)c1C2=O.
What is the InChIKey of 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione?
The InChIKey is PYUPSWRBJUGTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-27-13-8-15-19(17(9-13)29-3)21(26)18-14(20(15)25)6-11(7-16(18)28-2)4-5-12(24)10-23-22/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione?
3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione has a molecular weight of 394.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diazo-3-oxobutyl)-1,6,8-trimethoxyanthracene-9,10-dione is sourced from PubChem (CID 85421526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).