(6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C7H9FN2O2 — CID 135202778

IUPAC(6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCN1C(=O)[C@H]2C[C@H](F)CN2C1=O
InChIInChI=1S/C7H9FN2O2/c1-9-6(11)5-2-4(8)3-10(5)7(9)12/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyBKNPNEDHNVLNIE-CRCLSJGQSA-N
MW172.16 g/mol
LogP-0.01
Rot. Bonds

About (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 135202778) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID135202778
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCN1C(=O)[C@H]2C[C@H](F)CN2C1=O
InChIInChI=1S/C7H9FN2O2/c1-9-6(11)5-2-4(8)3-10(5)7(9)12/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyBKNPNEDHNVLNIE-CRCLSJGQSA-N
XLogP-0.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 135202778) is (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CN1C(=O)[C@H]2C[C@H](F)CN2C1=O.
What is the InChIKey of (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is BKNPNEDHNVLNIE-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-9-6(11)5-2-4(8)3-10(5)7(9)12/h4-5H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 172.16 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-fluoro-2-methyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 135202778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).