3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione

C6H7NO3 — CID 20712507

IUPAC3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCNc1c(O)c(=O)c1=O
InChIInChI=1S/C6H7NO3/c1-2-7-3-4(8)6(10)5(3)9/h7-8H,2H2,1H3
InChIKeyGYBSVTACLLKIHA-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.58
Rot. Bonds2

About 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione

3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 20712507) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID20712507
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCNc1c(O)c(=O)c1=O
InChIInChI=1S/C6H7NO3/c1-2-7-3-4(8)6(10)5(3)9/h7-8H,2H2,1H3
InChIKeyGYBSVTACLLKIHA-UHFFFAOYSA-N
XLogP-0.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
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-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione (CID 20712507) is 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione is CCNc1c(O)c(=O)c1=O.
What is the InChIKey of 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is GYBSVTACLLKIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-7-3-4(8)6(10)5(3)9/h7-8H,2H2,1H3.
What are the key properties of 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 141.13 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20712507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).