4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

C14H14ClN3O2 — CID 16733585

IUPAC4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)18-7-11-12(19)4-5-17(11)14(18)20/h2-3,11-12,19H,4-5,7H2,1H3/t11-,12-/m1/s1
InChIKeyINWVYYLEFLPGMU-VXGBXAGGSA-N
MW291.74 g/mol
LogP1.90
Rot. Bonds1

About 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 16733585) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID16733585
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)18-7-11-12(19)4-5-17(11)14(18)20/h2-3,11-12,19H,4-5,7H2,1H3/t11-,12-/m1/s1
InChIKeyINWVYYLEFLPGMU-VXGBXAGGSA-N
XLogP1.90
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 16733585) is 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is INWVYYLEFLPGMU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-10(3-2-9(6-16)13(8)15)18-7-11-12(19)4-5-17(11)14(18)20/h2-3,11-12,19H,4-5,7H2,1H3/t11-,12-/m1/s1.
What are the key properties of 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 291.74 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R,7aR)-7-hydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 16733585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).