3-amino-4-propoxycyclobut-3-ene-1,2-dione

C7H9NO3 — CID 15253755

IUPAC3-amino-4-propoxycyclobut-3-ene-1,2-dione
SMILESCCCOc1c(N)c(=O)c1=O
InChIInChI=1S/C7H9NO3/c1-2-3-11-7-4(8)5(9)6(7)10/h2-3,8H2,1H3
InChIKeyZUVHOECSYKPBTL-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.35
Rot. Bonds3

About 3-amino-4-propoxycyclobut-3-ene-1,2-dione

3-amino-4-propoxycyclobut-3-ene-1,2-dione (PubChem CID 15253755) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 3-amino-4-propoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-propoxycyclobut-3-ene-1,2-dione
PubChem CID15253755
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name3-amino-4-propoxycyclobut-3-ene-1,2-dione
SMILESCCCOc1c(N)c(=O)c1=O
InChIInChI=1S/C7H9NO3/c1-2-3-11-7-4(8)5(9)6(7)10/h2-3,8H2,1H3
InChIKeyZUVHOECSYKPBTL-UHFFFAOYSA-N
XLogP-0.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-propoxycyclobut-3-ene-1,2-dione (CID 15253755) is 3-amino-4-propoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-propoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-propoxycyclobut-3-ene-1,2-dione is CCCOc1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-propoxycyclobut-3-ene-1,2-dione?
The InChIKey is ZUVHOECSYKPBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-3-11-7-4(8)5(9)6(7)10/h2-3,8H2,1H3.
What are the key properties of 3-amino-4-propoxycyclobut-3-ene-1,2-dione?
3-amino-4-propoxycyclobut-3-ene-1,2-dione has a molecular weight of 155.15 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15253755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).