1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione

C16H12N4O2 — CID 159345140

IUPAC1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione
SMILES[N-]=[N+]=C1C=CC(C(=O)C=CC(=O)C2=CCC(=[N+]=[N-])C=C2)=CC1
InChIInChI=1S/C16H12N4O2/c17-19-13-5-1-11(2-6-13)15(21)9-10-16(22)12-3-7-14(20-18)8-4-12/h1-5,7,9-10H,6,8H2
InChIKeyLGPYDWZAZJHHBR-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.79
Rot. Bonds4

About 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione

1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione (PubChem CID 159345140) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione
PubChem CID159345140
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione
SMILES[N-]=[N+]=C1C=CC(C(=O)C=CC(=O)C2=CCC(=[N+]=[N-])C=C2)=CC1
InChIInChI=1S/C16H12N4O2/c17-19-13-5-1-11(2-6-13)15(21)9-10-16(22)12-3-7-14(20-18)8-4-12/h1-5,7,9-10H,6,8H2
InChIKeyLGPYDWZAZJHHBR-UHFFFAOYSA-N
XLogP1.79
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.79
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_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 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione?
The IUPAC name of 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione (CID 159345140) is 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione is [N-]=[N+]=C1C=CC(C(=O)C=CC(=O)C2=CCC(=[N+]=[N-])C=C2)=CC1.
What is the InChIKey of 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione?
The InChIKey is LGPYDWZAZJHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c17-19-13-5-1-11(2-6-13)15(21)9-10-16(22)12-3-7-14(20-18)8-4-12/h1-5,7,9-10H,6,8H2.
What are the key properties of 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione?
1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione has a molecular weight of 292.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 159345140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).