3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione

C7H11N3O3 — CID 90063790

IUPAC3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCNCCN(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C7H11N3O3/c1-9-2-3-10(8)4-5(11)7(13)6(4)12/h9,11H,2-3,8H2,1H3
InChIKeyQFXJRMQUFKLXCW-UHFFFAOYSA-N
MW185.18 g/mol
LogP-2.11
Rot. Bonds4

About 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 90063790) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID90063790
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCNCCN(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C7H11N3O3/c1-9-2-3-10(8)4-5(11)7(13)6(4)12/h9,11H,2-3,8H2,1H3
InChIKeyQFXJRMQUFKLXCW-UHFFFAOYSA-N
XLogP-2.11
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 90063790) is 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione is CNCCN(N)c1c(O)c(=O)c1=O.
What is the InChIKey of 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is QFXJRMQUFKLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-9-2-3-10(8)4-5(11)7(13)6(4)12/h9,11H,2-3,8H2,1H3.
What are the key properties of 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 185.18 g/mol, XLogP of -2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90063790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).