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

C14H15BrN2O2 — CID 166399670

IUPAC3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(CNc1c(N)c(=O)c1=O)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-14(2,8-4-3-5-9(15)6-8)7-17-11-10(16)12(18)13(11)19/h3-6,17H,7,16H2,1-2H3
InChIKeyKSOQUWKHIBFZPJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.02
Rot. Bonds4

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

3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 166399670) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID166399670
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(CNc1c(N)c(=O)c1=O)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-14(2,8-4-3-5-9(15)6-8)7-17-11-10(16)12(18)13(11)19/h3-6,17H,7,16H2,1-2H3
InChIKeyKSOQUWKHIBFZPJ-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
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-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 166399670) is 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione is CC(C)(CNc1c(N)c(=O)c1=O)c1cccc(Br)c1.
What is the InChIKey of 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KSOQUWKHIBFZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-14(2,8-4-3-5-9(15)6-8)7-17-11-10(16)12(18)13(11)19/h3-6,17H,7,16H2,1-2H3.
What are the key properties of 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 323.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 166399670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).