2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione

C24H16N2O6 — CID 2847465

IUPAC2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
SMILESCC1=CC(=NOC2=C(ON=C3C=CC(=O)C(C)=C3)C(=O)c3ccccc3C2=O)C=CC1=O
InChIInChI=1S/C24H16N2O6/c1-13-11-15(7-9-19(13)27)25-31-23-21(29)17-5-3-4-6-18(17)22(30)24(23)32-26-16-8-10-20(28)14(2)12-16/h3-12H,1-2H3
InChIKeyIZJYPVRTSBKWOA-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.19
Rot. Bonds4

About 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione

2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione (PubChem CID 2847465) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
PubChem CID2847465
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
SMILESCC1=CC(=NOC2=C(ON=C3C=CC(=O)C(C)=C3)C(=O)c3ccccc3C2=O)C=CC1=O
InChIInChI=1S/C24H16N2O6/c1-13-11-15(7-9-19(13)27)25-31-23-21(29)17-5-3-4-6-18(17)22(30)24(23)32-26-16-8-10-20(28)14(2)12-16/h3-12H,1-2H3
InChIKeyIZJYPVRTSBKWOA-UHFFFAOYSA-N
XLogP3.19
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione (CID 2847465) is 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione is CC1=CC(=NOC2=C(ON=C3C=CC(=O)C(C)=C3)C(=O)c3ccccc3C2=O)C=CC1=O.
What is the InChIKey of 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The InChIKey is IZJYPVRTSBKWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c1-13-11-15(7-9-19(13)27)25-31-23-21(29)17-5-3-4-6-18(17)22(30)24(23)32-26-16-8-10-20(28)14(2)12-16/h3-12H,1-2H3.
What are the key properties of 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione has a molecular weight of 428.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione is sourced from PubChem (CID 2847465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).