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

C15H14ClN3O2 — CID 59754253

IUPAC4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3C(=O)CCCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C15H14ClN3O2/c1-9-11(5-4-10(7-17)14(9)16)19-8-12-13(20)3-2-6-18(12)15(19)21/h4-5,12H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyADMDYUVZLMBJFX-GFCCVEGCSA-N
MW303.75 g/mol
LogP2.49
Rot. Bonds1

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

4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 59754253) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID59754253
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C[C@@H]3C(=O)CCCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C15H14ClN3O2/c1-9-11(5-4-10(7-17)14(9)16)19-8-12-13(20)3-2-6-18(12)15(19)21/h4-5,12H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyADMDYUVZLMBJFX-GFCCVEGCSA-N
XLogP2.49
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S,7Z,7aR)-7-hydroxyimino-3-oxo-1-(trifluoromethyl)-1,5,6,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754208
4-[(7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 71081026
4-[(1R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 149240374
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
4-[(7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 146028818
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
CID 11990163
2-chloro-3-methyl-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 91288534
2-chloro-3-methyl-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483293
4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754270
N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
CID 59511948
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500

Frequently Asked Questions

What is the IUPAC name of 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile (CID 59754253) is 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C[C@@H]3C(=O)CCCN3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is ADMDYUVZLMBJFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-11(5-4-10(7-17)14(9)16)19-8-12-13(20)3-2-6-18(12)15(19)21/h4-5,12H,2-3,6,8H2,1H3/t12-/m1/s1.
What are the key properties of 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 303.75 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 59754253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).