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

C14H13BrN2O2 — CID 167812705

IUPAC3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC(c3cccc(Br)c3)C2)c(=O)c1=O
InChIInChI=1S/C14H13BrN2O2/c15-10-3-1-2-8(6-10)9-4-5-17(7-9)12-11(16)13(18)14(12)19/h1-3,6,9H,4-5,7,16H2
InChIKeyBPSISVVCVMYXIK-UHFFFAOYSA-N
MW321.17 g/mol
LogP1.62
Rot. Bonds2

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

3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 167812705) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID167812705
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC(c3cccc(Br)c3)C2)c(=O)c1=O
InChIInChI=1S/C14H13BrN2O2/c15-10-3-1-2-8(6-10)9-4-5-17(7-9)12-11(16)13(18)14(12)19/h1-3,6,9H,4-5,7,16H2
InChIKeyBPSISVVCVMYXIK-UHFFFAOYSA-N
XLogP1.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 167761528
3-Amino-4-[1-(5-bromo-2-fluorophenyl)propan-2-ylamino]cyclobut-3-ene-1,2-dione
CID 167979031
3-[(3-Bromophenyl)methyl-ethylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 142640215
1-[2-(3-Bromophenyl)ethyl]pyrrolidin-3-one
CID 130608391
3-Amino-4-[[2-(3-bromophenyl)-2-methylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 166399670
3-Amino-4-[(3-bromophenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
CID 166401687
3-Amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 167798085
3-Amino-4-[(4-bromo-2-methylphenyl)methyl-methylamino]cyclobut-3-ene-1,2-dione
CID 167824354
3-Amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione
CID 167847544
3-Amino-4-[[1-(4-bromophenyl)cyclobutyl]methylamino]cyclobut-3-ene-1,2-dione
CID 167942445

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 167812705) is 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is Nc1c(N2CCC(c3cccc(Br)c3)C2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is BPSISVVCVMYXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-10-3-1-2-8(6-10)9-4-5-17(7-9)12-11(16)13(18)14(12)19/h1-3,6,9H,4-5,7,16H2.
What are the key properties of 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 321.17 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(3-bromophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).