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

C9H9NO2 — CID 67842861

IUPAC2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESNC=CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C9H9NO2/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1,3-6H,2,10H2
InChIKeyKFBZAIFIDDAODN-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.48
Rot. Bonds2

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

2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 67842861) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID67842861
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESNC=CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C9H9NO2/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1,3-6H,2,10H2
InChIKeyKFBZAIFIDDAODN-UHFFFAOYSA-N
XLogP0.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 67842861) is 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione is NC=CCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KFBZAIFIDDAODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1,3-6H,2,10H2.
What are the key properties of 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 163.18 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67842861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).