3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione

C12H12N2O3 — CID 142648856

IUPAC3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione
SMILESCC(ONc1c(N)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-7(8-5-3-2-4-6-8)17-14-10-9(13)11(15)12(10)16/h2-7,14H,13H2,1H3
InChIKeyXDZNCEITOAVQLH-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.97
Rot. Bonds4

About 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione

3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione (PubChem CID 142648856) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione
PubChem CID142648856
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione
SMILESCC(ONc1c(N)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-7(8-5-3-2-4-6-8)17-14-10-9(13)11(15)12(10)16/h2-7,14H,13H2,1H3
InChIKeyXDZNCEITOAVQLH-UHFFFAOYSA-N
XLogP0.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
CID 18352407
3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
CID 167904447
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
3,5-dimethyl-2-(1-phenylethoxymethyl)pyridin-4-amine
CID 103183068
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] formate
CID 76963066
1-phenylethoxy-di(propan-2-yl)silane
CID 173140132
1-phenylethyl nitrite
CID 18989891
2-methyl-N-(1-phenylethoxy)heptan-3-amine
CID 134926238
2-methyl-N-(1-phenylethoxy)hex-5-en-3-amine
CID 134994161
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione (CID 142648856) is 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione is CC(ONc1c(N)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione?
The InChIKey is XDZNCEITOAVQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7(8-5-3-2-4-6-8)17-14-10-9(13)11(15)12(10)16/h2-7,14H,13H2,1H3.
What are the key properties of 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione has a molecular weight of 232.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-phenylethoxyamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142648856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).