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

C13H15ClN4O5 — CID 89392550

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol
SMILESCOC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C13H15ClN4O5/c1-23-13(20)11(19)10(18(21)22)12-16(4-5-17(12)13)7-8-2-3-9(14)15-6-8/h2-3,6,11,19-20H,4-5,7H2,1H3
InChIKeyOSYHLJIJVDRQHA-UHFFFAOYSA-N
MW342.74 g/mol
LogP-0.03
Rot. Bonds4

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

1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol (PubChem CID 89392550) has the molecular formula C13H15ClN4O5 and a molecular weight of 342.74 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol
PubChem CID89392550
Molecular FormulaC13H15ClN4O5
Molecular Weight342.74 g/mol
Exact Mass342.07
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol
SMILESCOC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C13H15ClN4O5/c1-23-13(20)11(19)10(18(21)22)12-16(4-5-17(12)13)7-8-2-3-9(14)15-6-8/h2-3,6,11,19-20H,4-5,7H2,1H3
InChIKeyOSYHLJIJVDRQHA-UHFFFAOYSA-N
XLogP-0.03
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol (CID 89392550) is 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol is COC1(O)C(O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol?
The InChIKey is OSYHLJIJVDRQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O5/c1-23-13(20)11(19)10(18(21)22)12-16(4-5-17(12)13)7-8-2-3-9(14)15-6-8/h2-3,6,11,19-20H,4-5,7H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol?
1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol has a molecular weight of 342.74 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol is sourced from PubChem (CID 89392550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).