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

C10H13NO2 — CID 138748446

IUPAC4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(CCN)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C10H13NO2/c1-7(4-5-11)8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5,11H2,1H3
InChIKeyDPXDLNRFXHZKGG-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.61
Rot. Bonds3

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

4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 138748446) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID138748446
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(CCN)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C10H13NO2/c1-7(4-5-11)8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5,11H2,1H3
InChIKeyDPXDLNRFXHZKGG-UHFFFAOYSA-N
XLogP0.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.61
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-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione (CID 138748446) is 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione is CC(CCN)C1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is DPXDLNRFXHZKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(4-5-11)8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5,11H2,1H3.
What are the key properties of 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 179.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutan-2-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 138748446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).