potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate

C15H15ClKNO9 — CID 159738810

IUPACpotassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
SMILESCCOC(=O)C(=Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC.O=C([O-])O.[K+]
InChIInChI=1S/C14H14ClNO6.CH2O3.K/c1-3-21-13(17)11(14(18)22-4-2)7-9-5-6-10(15)8-12(9)16(19)20;2-1(3)4;/h5-8H,3-4H2,1-2H3;(H2,2,3,4);/q;;+1/p-1
InChIKeyNCEJGZQCOVKFCX-UHFFFAOYSA-M
MW427.83 g/mol
LogP-1.35
Rot. Bonds6

About potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate

potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate (PubChem CID 159738810) has the molecular formula C15H15ClKNO9 and a molecular weight of 427.83 g/mol. Its IUPAC name is potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate.

Molecular Properties

Compound Namepotassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
PubChem CID159738810
Molecular FormulaC15H15ClKNO9
Molecular Weight427.83 g/mol
Exact Mass427.01
IUPAC Namepotassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
SMILESCCOC(=O)C(=Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC.O=C([O-])O.[K+]
InChIInChI=1S/C14H14ClNO6.CH2O3.K/c1-3-21-13(17)11(14(18)22-4-2)7-9-5-6-10(15)8-12(9)16(19)20;2-1(3)4;/h5-8H,3-4H2,1-2H3;(H2,2,3,4);/q;;+1/p-1
InChIKeyNCEJGZQCOVKFCX-UHFFFAOYSA-M
XLogP-1.35
TPSA156.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113

Frequently Asked Questions

What is the IUPAC name of potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate?
The IUPAC name of potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate (CID 159738810) is potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate.
What is the SMILES notation for potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate?
The canonical SMILES for potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate is CCOC(=O)C(=Cc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC.O=C([O-])O.[K+].
What is the InChIKey of potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate?
The InChIKey is NCEJGZQCOVKFCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14ClNO6.CH2O3.K/c1-3-21-13(17)11(14(18)22-4-2)7-9-5-6-10(15)8-12(9)16(19)20;2-1(3)4;/h5-8H,3-4H2,1-2H3;(H2,2,3,4);/q;;+1/p-1.
What are the key properties of potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate?
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate has a molecular weight of 427.83 g/mol, XLogP of -1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate is sourced from PubChem (CID 159738810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).