potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate

C10H8ClKN2O5 — CID 87899174

IUPACpotassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C\c1ccnc(Cl)c1[N+](=O)[O-].[K+]
InChIInChI=1S/C10H9ClN2O5.K/c1-2-18-10(15)7(14)5-6-3-4-12-9(11)8(6)13(16)17;/h3-5,14H,2H2,1H3;/q;+1/p-1/b7-5+;
InChIKeyRLIOYHFXHCWRBT-GZOLSCHFSA-M
MW310.73 g/mol
LogP-2.09
Rot. Bonds4

About potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate

potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate (PubChem CID 87899174) has the molecular formula C10H8ClKN2O5 and a molecular weight of 310.73 g/mol. Its IUPAC name is potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate.

Molecular Properties

Compound Namepotassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate
PubChem CID87899174
Molecular FormulaC10H8ClKN2O5
Molecular Weight310.73 g/mol
Exact Mass309.98
IUPAC Namepotassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C\c1ccnc(Cl)c1[N+](=O)[O-].[K+]
InChIInChI=1S/C10H9ClN2O5.K/c1-2-18-10(15)7(14)5-6-3-4-12-9(11)8(6)13(16)17;/h3-5,14H,2H2,1H3;/q;+1/p-1/b7-5+;
InChIKeyRLIOYHFXHCWRBT-GZOLSCHFSA-M
XLogP-2.09
TPSA105.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The IUPAC name of potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate (CID 87899174) is potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate.
What is the SMILES notation for potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The canonical SMILES for potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate is CCOC(=O)/C([O-])=C\c1ccnc(Cl)c1[N+](=O)[O-].[K+].
What is the InChIKey of potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The InChIKey is RLIOYHFXHCWRBT-GZOLSCHFSA-M. The full InChI is InChI=1S/C10H9ClN2O5.K/c1-2-18-10(15)7(14)5-6-3-4-12-9(11)8(6)13(16)17;/h3-5,14H,2H2,1H3;/q;+1/p-1/b7-5+;.
What are the key properties of potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate has a molecular weight of 310.73 g/mol, XLogP of -2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate is sourced from PubChem (CID 87899174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).