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

C15H15BrN2O2 — CID 167847544

IUPAC3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCC2(Cc3cccc(Br)c3)CC2)c(=O)c1=O
InChIInChI=1S/C15H15BrN2O2/c16-10-3-1-2-9(6-10)7-15(4-5-15)8-18-12-11(17)13(19)14(12)20/h1-3,6,18H,4-5,7-8,17H2
InChIKeyWQTPRSJIPNGFFT-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.06
Rot. Bonds5

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

3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 167847544) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID167847544
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCC2(Cc3cccc(Br)c3)CC2)c(=O)c1=O
InChIInChI=1S/C15H15BrN2O2/c16-10-3-1-2-9(6-10)7-15(4-5-15)8-18-12-11(17)13(19)14(12)20/h1-3,6,18H,4-5,7-8,17H2
InChIKeyWQTPRSJIPNGFFT-UHFFFAOYSA-N
XLogP2.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.06
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-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione (CID 167847544) is 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione is Nc1c(NCC2(Cc3cccc(Br)c3)CC2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is WQTPRSJIPNGFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-10-3-1-2-9(6-10)7-15(4-5-15)8-18-12-11(17)13(19)14(12)20/h1-3,6,18H,4-5,7-8,17H2.
What are the key properties of 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 335.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[(3-bromophenyl)methyl]cyclopropyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167847544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).