4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile

C14H13N3O3 — CID 99836248

IUPAC4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H](O)CCCN3C2=O)cc1
InChIInChI=1S/C14H13N3O3/c15-8-9-3-5-10(6-4-9)17-13(19)12-11(18)2-1-7-16(12)14(17)20/h3-6,11-12,18H,1-2,7H2/t11-,12+/m0/s1
InChIKeyFPJFDLLCDGPHFM-NWDGAFQWSA-N
MW271.28 g/mol
LogP0.85
Rot. Bonds1

About 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile

4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile (PubChem CID 99836248) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
PubChem CID99836248
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H](O)CCCN3C2=O)cc1
InChIInChI=1S/C14H13N3O3/c15-8-9-3-5-10(6-4-9)17-13(19)12-11(18)2-1-7-16(12)14(17)20/h3-6,11-12,18H,1-2,7H2/t11-,12+/m0/s1
InChIKeyFPJFDLLCDGPHFM-NWDGAFQWSA-N
XLogP0.85
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(8R,8aS)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile
CID 99836245
(8R,8aR)-8-hydroxy-2-(4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 99836291
3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
CID 107071997
(8R,8aS)-8-hydroxy-2-(2-methylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 100639472
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339
4-[(2R,6S,7R)-4-(4-ethoxyphenyl)-3,5-dioxo-1,4,8-triazatricyclo[6.3.0.02,6]undecan-7-yl]benzonitrile
CID 7315697
5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile
CID 71081079
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzonitrile
CID 124832191
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766
methyl (2S,3S)-2-(4-cyanophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11448333

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile (CID 99836248) is 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3[C@@H](O)CCCN3C2=O)cc1.
What is the InChIKey of 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile?
The InChIKey is FPJFDLLCDGPHFM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-8-9-3-5-10(6-4-9)17-13(19)12-11(18)2-1-7-16(12)14(17)20/h3-6,11-12,18H,1-2,7H2/t11-,12+/m0/s1.
What are the key properties of 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile?
4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 99836248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).