2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine

C9H9N3O5 — CID 15500422

IUPAC2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine
SMILESCOc1nccc(/C=C(\C)[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O5/c1-6(11(13)14)5-7-3-4-10-9(17-2)8(7)12(15)16/h3-5H,1-2H3/b6-5+
InChIKeyGBZGFMQUMXUNLD-AATRIKPKSA-N
MW239.19 g/mol
LogP1.64
Rot. Bonds4

About 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine

2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine (PubChem CID 15500422) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine.

Molecular Properties

Compound Name2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine
PubChem CID15500422
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine
SMILESCOc1nccc(/C=C(\C)[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O5/c1-6(11(13)14)5-7-3-4-10-9(17-2)8(7)12(15)16/h3-5H,1-2H3/b6-5+
InChIKeyGBZGFMQUMXUNLD-AATRIKPKSA-N
XLogP1.64
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine?
The IUPAC name of 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine (CID 15500422) is 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine.
What is the SMILES notation for 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine?
The canonical SMILES for 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine is COc1nccc(/C=C(\C)[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine?
The InChIKey is GBZGFMQUMXUNLD-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9N3O5/c1-6(11(13)14)5-7-3-4-10-9(17-2)8(7)12(15)16/h3-5H,1-2H3/b6-5+.
What are the key properties of 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine?
2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine has a molecular weight of 239.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-nitro-4-[(E)-2-nitroprop-1-enyl]pyridine is sourced from PubChem (CID 15500422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).