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

C7H10N2O3 — CID 10844864

IUPAC3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESNCCCNc1c(O)c(=O)c1=O
InChIInChI=1S/C7H10N2O3/c8-2-1-3-9-4-5(10)7(12)6(4)11/h9-10H,1-3,8H2
InChIKeyQTGQXVZBIPUMBF-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.25
Rot. Bonds4

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

3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 10844864) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID10844864
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESNCCCNc1c(O)c(=O)c1=O
InChIInChI=1S/C7H10N2O3/c8-2-1-3-9-4-5(10)7(12)6(4)11/h9-10H,1-3,8H2
InChIKeyQTGQXVZBIPUMBF-UHFFFAOYSA-N
XLogP-1.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione (CID 10844864) is 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione is NCCCNc1c(O)c(=O)c1=O.
What is the InChIKey of 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is QTGQXVZBIPUMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c8-2-1-3-9-4-5(10)7(12)6(4)11/h9-10H,1-3,8H2.
What are the key properties of 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione?
3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 170.17 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10844864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).