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

C12H11BrN2O2 — CID 166401687

IUPAC3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCN(Cc1cccc(Br)c1)c1c(N)c(=O)c1=O
InChIInChI=1S/C12H11BrN2O2/c1-15(10-9(14)11(16)12(10)17)6-7-3-2-4-8(13)5-7/h2-5H,6,14H2,1H3
InChIKeyNFABYMLULYTXOY-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.26
Rot. Bonds3

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

3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 166401687) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID166401687
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCN(Cc1cccc(Br)c1)c1c(N)c(=O)c1=O
InChIInChI=1S/C12H11BrN2O2/c1-15(10-9(14)11(16)12(10)17)6-7-3-2-4-8(13)5-7/h2-5H,6,14H2,1H3
InChIKeyNFABYMLULYTXOY-UHFFFAOYSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.26
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-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione (CID 166401687) is 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione is CN(Cc1cccc(Br)c1)c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is NFABYMLULYTXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-15(10-9(14)11(16)12(10)17)6-7-3-2-4-8(13)5-7/h2-5H,6,14H2,1H3.
What are the key properties of 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 295.14 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 166401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).