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

C17H17N3O4 — CID 102554284

IUPAC3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)N2CCCCC12
InChIInChI=1S/C17H17N3O4/c21-17-13-7-3-4-10-19(13)16(18-17)15-9-8-14(24-15)11-5-1-2-6-12(11)20(22)23/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,18,21)
InChIKeyZPTQRAKNKSXTSO-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.84
Rot. Bonds3

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

3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (PubChem CID 102554284) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.

Molecular Properties

Compound Name3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
PubChem CID102554284
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)N2CCCCC12
InChIInChI=1S/C17H17N3O4/c21-17-13-7-3-4-10-19(13)16(18-17)15-9-8-14(24-15)11-5-1-2-6-12(11)20(22)23/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,18,21)
InChIKeyZPTQRAKNKSXTSO-UHFFFAOYSA-N
XLogP2.84
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (CID 102554284) is 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.
What is the SMILES notation for 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The canonical SMILES for 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is O=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)N2CCCCC12.
What is the InChIKey of 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The InChIKey is ZPTQRAKNKSXTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17-13-7-3-4-10-19(13)16(18-17)15-9-8-14(24-15)11-5-1-2-6-12(11)20(22)23/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,18,21).
What are the key properties of 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one has a molecular weight of 327.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is sourced from PubChem (CID 102554284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).