ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine

C12H16N2O2 — CID 142006394

IUPACethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine
SMILESC=Cc1cccnc1/C(=C\C)[N+](=O)[O-].CC
InChIInChI=1S/C10H10N2O2.C2H6/c1-3-8-6-5-7-11-10(8)9(4-2)12(13)14;1-2/h3-7H,1H2,2H3;1-2H3/b9-4+;
InChIKeyXKUGZUJORSMHLT-JOKMOOFLSA-N
MW220.27 g/mol
LogP3.39
Rot. Bonds3

About ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine

ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine (PubChem CID 142006394) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine.

Molecular Properties

Compound Nameethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine
PubChem CID142006394
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine
SMILESC=Cc1cccnc1/C(=C\C)[N+](=O)[O-].CC
InChIInChI=1S/C10H10N2O2.C2H6/c1-3-8-6-5-7-11-10(8)9(4-2)12(13)14;1-2/h3-7H,1H2,2H3;1-2H3/b9-4+;
InChIKeyXKUGZUJORSMHLT-JOKMOOFLSA-N
XLogP3.39
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine?
The IUPAC name of ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine (CID 142006394) is ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine.
What is the SMILES notation for ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine?
The canonical SMILES for ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine is C=Cc1cccnc1/C(=C\C)[N+](=O)[O-].CC.
What is the InChIKey of ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine?
The InChIKey is XKUGZUJORSMHLT-JOKMOOFLSA-N. The full InChI is InChI=1S/C10H10N2O2.C2H6/c1-3-8-6-5-7-11-10(8)9(4-2)12(13)14;1-2/h3-7H,1H2,2H3;1-2H3/b9-4+;.
What are the key properties of ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine?
ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine has a molecular weight of 220.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-2-[(E)-1-nitroprop-1-enyl]pyridine is sourced from PubChem (CID 142006394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).