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

C14H15BrN2O2 — CID 114512369

IUPAC2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNc1cccc(Br)c1CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H15BrN2O2/c15-11-5-2-6-12(16)10(11)7-17-13(18)8-3-1-4-9(8)14(17)19/h2,5-6,8-9H,1,3-4,7,16H2
InChIKeyURQAIIMXVVVOOI-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.32
Rot. Bonds2

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

2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512369) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512369
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNc1cccc(Br)c1CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H15BrN2O2/c15-11-5-2-6-12(16)10(11)7-17-13(18)8-3-1-4-9(8)14(17)19/h2,5-6,8-9H,1,3-4,7,16H2
InChIKeyURQAIIMXVVVOOI-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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Related Compounds

N-(4-bromo-3-methylphenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 16193206
N-(4-bromo-2,5-dimethylphenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 2950286
2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512255
2-[(2-amino-6-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512288
2-[(2-amino-4-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512295
2-[(2-amino-5-fluorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512386
2-[(2-amino-6-fluorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512418
2-[(2-amino-4-fluorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512432
N-(4-bromophenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 3583088
N-(4-bromo-2-methylphenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 5140616
1-(3-Bromo-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 59375055
N-(3-bromo-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 68749321

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512369) is 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is Nc1cccc(Br)c1CN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is URQAIIMXVVVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-11-5-2-6-12(16)10(11)7-17-13(18)8-3-1-4-9(8)14(17)19/h2,5-6,8-9H,1,3-4,7,16H2.
What are the key properties of 2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(2-amino-6-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-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).