3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione

C12H11BrN2O3 — CID 167893265

IUPAC3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NC[C@@H](O)c2ccc(Br)cc2)c(=O)c1=O
InChIInChI=1S/C12H11BrN2O3/c13-7-3-1-6(2-4-7)8(16)5-15-10-9(14)11(17)12(10)18/h1-4,8,15-16H,5,14H2/t8-/m1/s1
InChIKeyAGDXEUZYDIYSKO-MRVPVSSYSA-N
MW311.13 g/mol
LogP0.77
Rot. Bonds4

About 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione

3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 167893265) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID167893265
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NC[C@@H](O)c2ccc(Br)cc2)c(=O)c1=O
InChIInChI=1S/C12H11BrN2O3/c13-7-3-1-6(2-4-7)8(16)5-15-10-9(14)11(17)12(10)18/h1-4,8,15-16H,5,14H2/t8-/m1/s1
InChIKeyAGDXEUZYDIYSKO-MRVPVSSYSA-N
XLogP0.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione
CID 167837728
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728
2-(4-bromoanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 63487797
1-(4-bromophenyl)-2-[(4,6-dichloropyrimidin-2-yl)amino]ethanol
CID 12062156
2-(2-amino-4-bromoanilino)-1-phenylethanol
CID 43498872
2-(2-bromo-4,6-difluoroanilino)-1-(4-fluorophenyl)ethanol
CID 60900638
3-(4-bromophenyl)-3-hydroxypropanamide
CID 11514276
3-(4-bromophenyl)-3-hydroxypropanehydrazide
CID 11846937
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
CID 101043581
2-aminooxy-1-(4-bromophenyl)ethanol
CID 82115920
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione (CID 167893265) is 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione is Nc1c(NC[C@@H](O)c2ccc(Br)cc2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is AGDXEUZYDIYSKO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-7-3-1-6(2-4-7)8(16)5-15-10-9(14)11(17)12(10)18/h1-4,8,15-16H,5,14H2/t8-/m1/s1.
What are the key properties of 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 311.13 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167893265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).