2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C14H15N3O5 — CID 67060270

IUPAC2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)C2CCCCN2C1=O
InChIInChI=1S/C14H15N3O5/c1-22-12-8-9(17(20)21)5-6-10(12)16-13(18)11-4-2-3-7-15(11)14(16)19/h5-6,8,11H,2-4,7H2,1H3
InChIKeyXSZQUTSCVWTFOP-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.92
Rot. Bonds3

About 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 67060270) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID67060270
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)C2CCCCN2C1=O
InChIInChI=1S/C14H15N3O5/c1-22-12-8-9(17(20)21)5-6-10(12)16-13(18)11-4-2-3-7-15(11)14(16)19/h5-6,8,11H,2-4,7H2,1H3
InChIKeyXSZQUTSCVWTFOP-UHFFFAOYSA-N
XLogP1.92
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 46786396
4-(2-methoxy-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2860885
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170
3-(2-methoxy-4-nitrophenyl)imidazolidine-2,4-dione
CID 107842288
(3aR,4S,8aS,8bS)-4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 93225478
4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4910194
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
(3aS,4S,8aR,8bR)-4-(4-chlorobenzoyl)-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983154
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75196812

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 67060270) is 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is COc1cc([N+](=O)[O-])ccc1N1C(=O)C2CCCCN2C1=O.
What is the InChIKey of 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is XSZQUTSCVWTFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-22-12-8-9(17(20)21)5-6-10(12)16-13(18)11-4-2-3-7-15(11)14(16)19/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 305.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 67060270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).