3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione

C13H13BrN2O2 — CID 167824354

IUPAC3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Br)ccc1CN(C)c1c(N)c(=O)c1=O
InChIInChI=1S/C13H13BrN2O2/c1-7-5-9(14)4-3-8(7)6-16(2)11-10(15)12(17)13(11)18/h3-5H,6,15H2,1-2H3
InChIKeyLRGBDDNDQGPHJV-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.57
Rot. Bonds3

About 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 167824354) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID167824354
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Br)ccc1CN(C)c1c(N)c(=O)c1=O
InChIInChI=1S/C13H13BrN2O2/c1-7-5-9(14)4-3-8(7)6-16(2)11-10(15)12(17)13(11)18/h3-5H,6,15H2,1-2H3
InChIKeyLRGBDDNDQGPHJV-UHFFFAOYSA-N
XLogP1.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione (CID 167824354) is 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione is Cc1cc(Br)ccc1CN(C)c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is LRGBDDNDQGPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-5-9(14)4-3-8(7)6-16(2)11-10(15)12(17)13(11)18/h3-5H,6,15H2,1-2H3.
What are the key properties of 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 309.16 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167824354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).