3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one

C13H14ClN3O3 — CID 71870854

IUPAC3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1NC(c2cc(Cl)ccc2[N+](=O)[O-])N2CCCCC12
InChIInChI=1S/C13H14ClN3O3/c14-8-4-5-10(17(19)20)9(7-8)12-15-13(18)11-3-1-2-6-16(11)12/h4-5,7,11-12H,1-3,6H2,(H,15,18)
InChIKeyVUZDRXBGLQFNIG-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.23
Rot. Bonds2

About 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one

3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (PubChem CID 71870854) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
PubChem CID71870854
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1NC(c2cc(Cl)ccc2[N+](=O)[O-])N2CCCCC12
InChIInChI=1S/C13H14ClN3O3/c14-8-4-5-10(17(19)20)9(7-8)12-15-13(18)11-3-1-2-6-16(11)12/h4-5,7,11-12H,1-3,6H2,(H,15,18)
InChIKeyVUZDRXBGLQFNIG-UHFFFAOYSA-N
XLogP2.23
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-N'-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]urea
CID 56853956
N-(4-chloro-2-methylphenyl)-N'-[(3S,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea
CID 56852797
N-(4-chloro-2-methylphenyl)-N'-[(3R,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea
CID 56854754
N-(4-chloro-2-methylphenyl)-N'-[(3R,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea
CID 56855947
N-(4-chloro-2-methylphenyl)-N'-[(3S,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea
CID 56856643
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-chloro-2-methylphenyl)urea
CID 126460218
N-(4-chloro-2-methylphenyl)-N'-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]urea
CID 126460976
1-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 126461530
1-(4-chloro-2-methylphenyl)-3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]urea
CID 126461656
2-(5-chloro-2-oxo-3H-indol-1-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 11187516
5-[(5-Chloro-2-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 13936995
1-{1-[3-(5-Chloro-2-nitrophenyl)propyl]piperidin-4-yl}imidazolidin-2-one
CID 20299706

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The IUPAC name of 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (CID 71870854) is 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.
What is the SMILES notation for 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The canonical SMILES for 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is O=C1NC(c2cc(Cl)ccc2[N+](=O)[O-])N2CCCCC12.
What is the InChIKey of 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The InChIKey is VUZDRXBGLQFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-8-4-5-10(17(19)20)9(7-8)12-15-13(18)11-3-1-2-6-16(11)12/h4-5,7,11-12H,1-3,6H2,(H,15,18).
What are the key properties of 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one has a molecular weight of 295.73 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is sourced from PubChem (CID 71870854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).