4-anilinocyclohexa-3,5-diene-1,2-dione

C12H9NO2 — CID 18981328

IUPAC4-anilinocyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(Nc2ccccc2)=CC1=O
InChIInChI=1S/C12H9NO2/c14-11-7-6-10(8-12(11)15)13-9-4-2-1-3-5-9/h1-8,13H
InChIKeyZQXNTXKFWWZCBB-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.69
Rot. Bonds2

About 4-anilinocyclohexa-3,5-diene-1,2-dione

4-anilinocyclohexa-3,5-diene-1,2-dione (PubChem CID 18981328) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-anilinocyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-anilinocyclohexa-3,5-diene-1,2-dione
PubChem CID18981328
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name4-anilinocyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(Nc2ccccc2)=CC1=O
InChIInChI=1S/C12H9NO2/c14-11-7-6-10(8-12(11)15)13-9-4-2-1-3-5-9/h1-8,13H
InChIKeyZQXNTXKFWWZCBB-UHFFFAOYSA-N
XLogP1.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anilinocyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-anilinocyclohexa-3,5-diene-1,2-dione (CID 18981328) is 4-anilinocyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-anilinocyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-anilinocyclohexa-3,5-diene-1,2-dione is O=C1C=CC(Nc2ccccc2)=CC1=O.
What is the InChIKey of 4-anilinocyclohexa-3,5-diene-1,2-dione?
The InChIKey is ZQXNTXKFWWZCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-11-7-6-10(8-12(11)15)13-9-4-2-1-3-5-9/h1-8,13H.
What are the key properties of 4-anilinocyclohexa-3,5-diene-1,2-dione?
4-anilinocyclohexa-3,5-diene-1,2-dione has a molecular weight of 199.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilinocyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 18981328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).