2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C9H13BrN2O2 — CID 10801355

IUPAC2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCBr
InChIInChI=1S/C9H13BrN2O2/c10-4-2-6-12-8(13)7-3-1-5-11(7)9(12)14/h7H,1-6H2
InChIKeyYBKANXYVKYBWGM-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.20
Rot. Bonds3

About 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10801355) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10801355
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCBr
InChIInChI=1S/C9H13BrN2O2/c10-4-2-6-12-8(13)7-3-1-5-11(7)9(12)14/h7H,1-6H2
InChIKeyYBKANXYVKYBWGM-UHFFFAOYSA-N
XLogP1.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10801355) is 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YBKANXYVKYBWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c10-4-2-6-12-8(13)7-3-1-5-11(7)9(12)14/h7H,1-6H2.
What are the key properties of 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 261.12 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10801355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).