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

C8H11ClN2O2 — CID 10608201

IUPAC(7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CCCl
InChIInChI=1S/C8H11ClN2O2/c9-3-5-11-7(12)6-2-1-4-10(6)8(11)13/h6H,1-5H2/t6-/m0/s1
InChIKeyLZBICELDEKFZAC-LURJTMIESA-N
MW202.64 g/mol
LogP0.65
Rot. Bonds2

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

(7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10608201) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10608201
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name(7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CCCl
InChIInChI=1S/C8H11ClN2O2/c9-3-5-11-7(12)6-2-1-4-10(6)8(11)13/h6H,1-5H2/t6-/m0/s1
InChIKeyLZBICELDEKFZAC-LURJTMIESA-N
XLogP0.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.65
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 (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10608201) is (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1CCCl.
What is the InChIKey of (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is LZBICELDEKFZAC-LURJTMIESA-N. The full InChI is InChI=1S/C8H11ClN2O2/c9-3-5-11-7(12)6-2-1-4-10(6)8(11)13/h6H,1-5H2/t6-/m0/s1.
What are the key properties of (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 202.64 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(2-chloroethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10608201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).