1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole

C15H19ClN4O4 — CID 71517943

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole
SMILESCOC1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC
InChIInChI=1S/C15H19ClN4O4/c1-15(24-3)13(23-2)12(20(21)22)14-18(6-7-19(14)15)9-10-4-5-11(16)17-8-10/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyXAYBFOISZSSFGO-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.69
Rot. Bonds5

About 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole

1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole (PubChem CID 71517943) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole
PubChem CID71517943
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole
SMILESCOC1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC
InChIInChI=1S/C15H19ClN4O4/c1-15(24-3)13(23-2)12(20(21)22)14-18(6-7-19(14)15)9-10-4-5-11(16)17-8-10/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyXAYBFOISZSSFGO-UHFFFAOYSA-N
XLogP1.69
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole (CID 71517943) is 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole is COC1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1(C)OC.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole?
The InChIKey is XAYBFOISZSSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-15(24-3)13(23-2)12(20(21)22)14-18(6-7-19(14)15)9-10-4-5-11(16)17-8-10/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole?
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole has a molecular weight of 354.79 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 71517943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).