2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile

C14H12FN3O2 — CID 97076766

IUPAC2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C14H12FN3O2/c15-11-4-3-9(10(6-11)7-16)8-18-13(19)12-2-1-5-17(12)14(18)20/h3-4,6,12H,1-2,5,8H2/t12-/m0/s1
InChIKeyVAFICXILKCKBJX-LBPRGKRZSA-N
MW273.27 g/mol
LogP1.62
Rot. Bonds2

About 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile

2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile (PubChem CID 97076766) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile
PubChem CID97076766
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C14H12FN3O2/c15-11-4-3-9(10(6-11)7-16)8-18-13(19)12-2-1-5-17(12)14(18)20/h3-4,6,12H,1-2,5,8H2/t12-/m0/s1
InChIKeyVAFICXILKCKBJX-LBPRGKRZSA-N
XLogP1.62
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile (CID 97076766) is 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1CN1C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile?
The InChIKey is VAFICXILKCKBJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-11-4-3-9(10(6-11)7-16)8-18-13(19)12-2-1-5-17(12)14(18)20/h3-4,6,12H,1-2,5,8H2/t12-/m0/s1.
What are the key properties of 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile?
2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 273.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 97076766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).