4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile

C15H14ClN3O3 — CID 89039446

IUPAC4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile
SMILESCc1cc(N2C(=O)[C@@H]3C(O)CCN3C2=O)c(C)c(Cl)c1C#N
InChIInChI=1S/C15H14ClN3O3/c1-7-5-10(8(2)12(16)9(7)6-17)19-14(21)13-11(20)3-4-18(13)15(19)22/h5,11,13,20H,3-4H2,1-2H3/t11?,13-/m0/s1
InChIKeyKKLDKVSOZHDNCJ-YUZLPWPTSA-N
MW319.75 g/mol
LogP1.73
Rot. Bonds1

About 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile

4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile (PubChem CID 89039446) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile
PubChem CID89039446
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile
SMILESCc1cc(N2C(=O)[C@@H]3C(O)CCN3C2=O)c(C)c(Cl)c1C#N
InChIInChI=1S/C15H14ClN3O3/c1-7-5-10(8(2)12(16)9(7)6-17)19-14(21)13-11(20)3-4-18(13)15(19)22/h5,11,13,20H,3-4H2,1-2H3/t11?,13-/m0/s1
InChIKeyKKLDKVSOZHDNCJ-YUZLPWPTSA-N
XLogP1.73
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile?
The IUPAC name of 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile (CID 89039446) is 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile?
The canonical SMILES for 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile is Cc1cc(N2C(=O)[C@@H]3C(O)CCN3C2=O)c(C)c(Cl)c1C#N.
What is the InChIKey of 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile?
The InChIKey is KKLDKVSOZHDNCJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-7-5-10(8(2)12(16)9(7)6-17)19-14(21)13-11(20)3-4-18(13)15(19)22/h5,11,13,20H,3-4H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile?
4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile has a molecular weight of 319.75 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile is sourced from PubChem (CID 89039446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).