3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione

C7H10N2O3 — CID 118245033

IUPAC3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN(CCN)c1c(O)c(=O)c1=O
InChIInChI=1S/C7H10N2O3/c1-9(3-2-8)4-5(10)7(12)6(4)11/h10H,2-3,8H2,1H3
InChIKeyCGHHYEXTKPHHGJ-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.62
Rot. Bonds3

About 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 118245033) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID118245033
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN(CCN)c1c(O)c(=O)c1=O
InChIInChI=1S/C7H10N2O3/c1-9(3-2-8)4-5(10)7(12)6(4)11/h10H,2-3,8H2,1H3
InChIKeyCGHHYEXTKPHHGJ-UHFFFAOYSA-N
XLogP-1.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
CID 15193162
3-(2-Aminoethylamino)-4-hydroxycyclobut-3-ene-1,2-dione;hydrochloride
CID 49796660
3-(3-Aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione;hydrochloride
CID 49796661
3-Cyclobutene-1,2-dione, 3-hydroxy-4-[(1-methylethyl)amino]-
CID 11480563
2-Hydroxy-3,4-dioxocyclobuten-1-olate;2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethyl-dimethylazanium
CID 139146662
3-[2-(Dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 139146663
3-[(2-Aminoethyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 10773216
3-(3-Aminopropylamino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 10844864
3-(Ethylamino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 20712507
3-[Amino(3-aminopropyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 90063599
3-[Amino-[3-(methylamino)propyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 90063625
3-[Amino-[2-(methylamino)ethyl]amino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 90063790

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 118245033) is 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione is CN(CCN)c1c(O)c(=O)c1=O.
What is the InChIKey of 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is CGHHYEXTKPHHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-9(3-2-8)4-5(10)7(12)6(4)11/h10H,2-3,8H2,1H3.
What are the key properties of 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 170.17 g/mol, XLogP of -1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(methyl)amino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118245033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).