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

C15H17N3O3 — CID 60525795

IUPAC3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1NC(/C=C/c2ccccc2[N+](=O)[O-])N2CCCCC12
InChIInChI=1S/C15H17N3O3/c19-15-13-7-3-4-10-17(13)14(16-15)9-8-11-5-1-2-6-12(11)18(20)21/h1-2,5-6,8-9,13-14H,3-4,7,10H2,(H,16,19)/b9-8+
InChIKeyBZVBAMZOMJESMB-CMDGGOBGSA-N
MW287.32 g/mol
LogP1.92
Rot. Bonds3

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

3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (PubChem CID 60525795) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.

Molecular Properties

Compound Name3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
PubChem CID60525795
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1NC(/C=C/c2ccccc2[N+](=O)[O-])N2CCCCC12
InChIInChI=1S/C15H17N3O3/c19-15-13-7-3-4-10-17(13)14(16-15)9-8-11-5-1-2-6-12(11)18(20)21/h1-2,5-6,8-9,13-14H,3-4,7,10H2,(H,16,19)/b9-8+
InChIKeyBZVBAMZOMJESMB-CMDGGOBGSA-N
XLogP1.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.92
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

(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 99607984
3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 102554284
4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine
CID 89361695
2-[(E)-2-(2-nitrophenyl)ethenyl]oxirane
CID 11819867
3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 71870854
6-[(E)-2-(2-nitrophenyl)ethenyl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135676290
(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
CID 757332
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340
(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one
CID 9011771
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16596086
11-methyl-5-[2-(2-nitrophenyl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3511229

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The IUPAC name of 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (CID 60525795) is 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.
What is the SMILES notation for 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The canonical SMILES for 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is O=C1NC(/C=C/c2ccccc2[N+](=O)[O-])N2CCCCC12.
What is the InChIKey of 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The InChIKey is BZVBAMZOMJESMB-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-15-13-7-3-4-10-17(13)14(16-15)9-8-11-5-1-2-6-12(11)18(20)21/h1-2,5-6,8-9,13-14H,3-4,7,10H2,(H,16,19)/b9-8+.
What are the key properties of 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one has a molecular weight of 287.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is sourced from PubChem (CID 60525795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).