3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione

C7H10N2O3 — CID 90063754

IUPAC3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)N(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C7H10N2O3/c1-3(2)9(8)4-5(10)7(12)6(4)11/h3,10H,8H2,1-2H3
InChIKeyPDBDJZMYCFMQBP-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.92
Rot. Bonds2

About 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 90063754) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID90063754
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)N(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C7H10N2O3/c1-3(2)9(8)4-5(10)7(12)6(4)11/h3,10H,8H2,1-2H3
InChIKeyPDBDJZMYCFMQBP-UHFFFAOYSA-N
XLogP-0.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 90063754) is 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione is CC(C)N(N)c1c(O)c(=O)c1=O.
What is the InChIKey of 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is PDBDJZMYCFMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3(2)9(8)4-5(10)7(12)6(4)11/h3,10H,8H2,1-2H3.
What are the key properties of 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 170.17 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90063754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).