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

C22H12N2O6 — CID 3982441

IUPAC2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
SMILESO=C1C=CC(=NOC2=C(ON=C3C=CC(=O)C=C3)C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C22H12N2O6/c25-15-9-5-13(6-10-15)23-29-21-19(27)17-3-1-2-4-18(17)20(28)22(21)30-24-14-7-11-16(26)12-8-14/h1-12H
InChIKeyNEPWTTFZTSHAHW-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.41
Rot. Bonds4

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

2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione (PubChem CID 3982441) has the molecular formula C22H12N2O6 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
PubChem CID3982441
Molecular FormulaC22H12N2O6
Molecular Weight400.35 g/mol
Exact Mass400.07
IUPAC Name2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
SMILESO=C1C=CC(=NOC2=C(ON=C3C=CC(=O)C=C3)C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C22H12N2O6/c25-15-9-5-13(6-10-15)23-29-21-19(27)17-3-1-2-4-18(17)20(28)22(21)30-24-14-7-11-16(26)12-8-14/h1-12H
InChIKeyNEPWTTFZTSHAHW-UHFFFAOYSA-N
XLogP2.41
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.41
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[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione (CID 3982441) is 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione is O=C1C=CC(=NOC2=C(ON=C3C=CC(=O)C=C3)C(=O)c3ccccc3C2=O)C=C1.
What is the InChIKey of 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The InChIKey is NEPWTTFZTSHAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6/c25-15-9-5-13(6-10-15)23-29-21-19(27)17-3-1-2-4-18(17)20(28)22(21)30-24-14-7-11-16(26)12-8-14/h1-12H.
What are the key properties of 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione has a molecular weight of 400.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione is sourced from PubChem (CID 3982441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).