2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H15BrN2O2 — CID 114512373

IUPAC2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNc1ccc(CN2C(=O)C3CCCC3C2=O)c(Br)c1
InChIInChI=1S/C14H15BrN2O2/c15-12-6-9(16)5-4-8(12)7-17-13(18)10-2-1-3-11(10)14(17)19/h4-6,10-11H,1-3,7,16H2
InChIKeyWYMCSIQNCMIBAX-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.32
Rot. Bonds2

About 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512373) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512373
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNc1ccc(CN2C(=O)C3CCCC3C2=O)c(Br)c1
InChIInChI=1S/C14H15BrN2O2/c15-12-6-9(16)5-4-8(12)7-17-13(18)10-2-1-3-11(10)14(17)19/h4-6,10-11H,1-3,7,16H2
InChIKeyWYMCSIQNCMIBAX-UHFFFAOYSA-N
XLogP2.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512373) is 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is Nc1ccc(CN2C(=O)C3CCCC3C2=O)c(Br)c1.
What is the InChIKey of 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is WYMCSIQNCMIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-6-9(16)5-4-8(12)7-17-13(18)10-2-1-3-11(10)14(17)19/h4-6,10-11H,1-3,7,16H2.
What are the key properties of 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 323.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).