2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

C21H22N2O2 — CID 86118699

IUPAC2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(=[N+]=[N-])C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H22N2O2/c1-11-7-13(3)17(14(4)8-11)20(24)19(23-22)21(25)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKeyHDHPZJVPVDTSND-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.27
Rot. Bonds4

About 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione (PubChem CID 86118699) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
PubChem CID86118699
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(=[N+]=[N-])C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H22N2O2/c1-11-7-13(3)17(14(4)8-11)20(24)19(23-22)21(25)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKeyHDHPZJVPVDTSND-UHFFFAOYSA-N
XLogP4.27
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Bis(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 1972026
2-Propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 139597720
2,2',4,4',6,6'-Hexamethylbenzophenone
CID 79722
Ethanone, 2-phenyl-1-(2,4,6-trimethylphenyl)-
CID 347997
Dibenzoyldiazomethane
CID 569580
1-Phenyl-2-(2,3,5-trimethylphenyl)ethane-1,2-dione
CID 275150
2-Hydrazinylidene-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethanone
CID 2803521
1-(4-(3-Acetyl-2,4,6-trimethylphenyl)-2,6-cyclohexanedionyl)-O-ethyl propionaldehyde oxime
CID 44153207
2-(1-(Ethoxyimino)propyl)-3-hydroxy-5-(2,4,6-trimethyl-3-(1-oxobutyl)phenyl)-2-cyclohexen-1-one
CID 53941033
1-Mesityl-2-phenylethane-1,2-dione
CID 458198
1,3-Dimesityl-1,3-propanedione
CID 458200
5-Diazo-1-phenyl-dec-9-ene-1,4,6-trione
CID 379017

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The IUPAC name of 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione (CID 86118699) is 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The canonical SMILES for 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione is Cc1cc(C)c(C(=O)C(=[N+]=[N-])C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The InChIKey is HDHPZJVPVDTSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-11-7-13(3)17(14(4)8-11)20(24)19(23-22)21(25)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3.
What are the key properties of 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione has a molecular weight of 334.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione is sourced from PubChem (CID 86118699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).