2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione

C14H14Cl2N2O2 — CID 106702937

IUPAC2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
SMILESO=C1C2CCCCCN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H14Cl2N2O2/c15-9-6-10(16)8-11(7-9)18-13(19)12-4-2-1-3-5-17(12)14(18)20/h6-8,12H,1-5H2
InChIKeyIPJJGLWWBXNBHD-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.70
Rot. Bonds1

About 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione

2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione (PubChem CID 106702937) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
PubChem CID106702937
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
SMILESO=C1C2CCCCCN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H14Cl2N2O2/c15-9-6-10(16)8-11(7-9)18-13(19)12-4-2-1-3-5-17(12)14(18)20/h6-8,12H,1-5H2
InChIKeyIPJJGLWWBXNBHD-UHFFFAOYSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
2-(2-chlorophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 43402856
2-(3,5-dichlorophenyl)-7-ethyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 107653887
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 18717440
(6R,7aS)-2-(3,5-dichlorophenyl)-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 58840802
2-(3,5-dichlorophenyl)-8-phenyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 18715743
2-thiophen-3-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 102323010
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
2-(3,5-dimethyl-2-pyridinyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 18717431
2-[4-chloro-2-fluoro-5-(methoxymethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171984940

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The IUPAC name of 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione (CID 106702937) is 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The canonical SMILES for 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione is O=C1C2CCCCCN2C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The InChIKey is IPJJGLWWBXNBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c15-9-6-10(16)8-11(7-9)18-13(19)12-4-2-1-3-5-17(12)14(18)20/h6-8,12H,1-5H2.
What are the key properties of 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione has a molecular weight of 313.18 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione is sourced from PubChem (CID 106702937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).