4-(ethylamino)cyclohexa-3,5-diene-1,2-dione

C8H9NO2 — CID 146453629

IUPAC4-(ethylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCCNC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C8H9NO2/c1-2-9-6-3-4-7(10)8(11)5-6/h3-5,9H,2H2,1H3
InChIKeyKZECAFDILUYWIE-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.19
Rot. Bonds2

About 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione

4-(ethylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 146453629) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(ethylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID146453629
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-(ethylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCCNC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C8H9NO2/c1-2-9-6-3-4-7(10)8(11)5-6/h3-5,9H,2H2,1H3
InChIKeyKZECAFDILUYWIE-UHFFFAOYSA-N
XLogP0.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.19
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-(ethylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione (CID 146453629) is 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione is CCNC1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is KZECAFDILUYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-9-6-3-4-7(10)8(11)5-6/h3-5,9H,2H2,1H3.
What are the key properties of 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione?
4-(ethylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 151.16 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 146453629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).