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

C16H17BrN2O2 — CID 167798085

IUPAC3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NC(Cc2cccc(Br)c2)CC2CC2)c(=O)c1=O
InChIInChI=1S/C16H17BrN2O2/c17-11-3-1-2-10(6-11)8-12(7-9-4-5-9)19-14-13(18)15(20)16(14)21/h1-3,6,9,12,19H,4-5,7-8,18H2
InChIKeyNFQLKRVCSCPQKZ-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.45
Rot. Bonds6

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

3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 167798085) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID167798085
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NC(Cc2cccc(Br)c2)CC2CC2)c(=O)c1=O
InChIInChI=1S/C16H17BrN2O2/c17-11-3-1-2-10(6-11)8-12(7-9-4-5-9)19-14-13(18)15(20)16(14)21/h1-3,6,9,12,19H,4-5,7-8,18H2
InChIKeyNFQLKRVCSCPQKZ-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.45
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)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 167798085) is 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione is Nc1c(NC(Cc2cccc(Br)c2)CC2CC2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is NFQLKRVCSCPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-11-3-1-2-10(6-11)8-12(7-9-4-5-9)19-14-13(18)15(20)16(14)21/h1-3,6,9,12,19H,4-5,7-8,18H2.
What are the key properties of 3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[1-(3-bromophenyl)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 349.23 g/mol, XLogP of 2.45, 6 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)-3-cyclopropylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167798085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).