3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione

C9H14N2O2 — CID 87923561

IUPAC3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCNc1c(N)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-11-7-6(10)8(12)9(7)13/h11H,2-5,10H2,1H3
InChIKeyIIUQUIBALHQDST-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.47
Rot. Bonds5

About 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione

3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87923561) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione
PubChem CID87923561
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCNc1c(N)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-11-7-6(10)8(12)9(7)13/h11H,2-5,10H2,1H3
InChIKeyIIUQUIBALHQDST-UHFFFAOYSA-N
XLogP0.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione (CID 87923561) is 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione is CCCCCNc1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is IIUQUIBALHQDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-5-11-7-6(10)8(12)9(7)13/h11H,2-5,10H2,1H3.
What are the key properties of 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(pentylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87923561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).