potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate

C11H9ClKNO5 — CID 134840259

IUPACpotassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C/c1cccc(Cl)c1[N+](=O)[O-].[K+]
InChIInChI=1S/C11H10ClNO5.K/c1-2-18-11(15)9(14)6-7-4-3-5-8(12)10(7)13(16)17;/h3-6,14H,2H2,1H3;/q;+1/p-1/b9-6-;
InChIKeyMJWZWEPTIZLVIV-BORNJIKYSA-M
MW309.75 g/mol
LogP-1.48
Rot. Bonds4

About potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate

potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate (PubChem CID 134840259) has the molecular formula C11H9ClKNO5 and a molecular weight of 309.75 g/mol. Its IUPAC name is potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate.

Molecular Properties

Compound Namepotassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate
PubChem CID134840259
Molecular FormulaC11H9ClKNO5
Molecular Weight309.75 g/mol
Exact Mass308.98
IUPAC Namepotassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate
SMILESCCOC(=O)/C([O-])=C/c1cccc(Cl)c1[N+](=O)[O-].[K+]
InChIInChI=1S/C11H10ClNO5.K/c1-2-18-11(15)9(14)6-7-4-3-5-8(12)10(7)13(16)17;/h3-6,14H,2H2,1H3;/q;+1/p-1/b9-6-;
InChIKeyMJWZWEPTIZLVIV-BORNJIKYSA-M
XLogP-1.48
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 87899174
ethyl 2-(3-chloro-2-nitrophenyl)-2-fluoroacetate
CID 132529914
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 70969404
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
CID 45048612
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118

Frequently Asked Questions

What is the IUPAC name of potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The IUPAC name of potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate (CID 134840259) is potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate.
What is the SMILES notation for potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The canonical SMILES for potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate is CCOC(=O)/C([O-])=C/c1cccc(Cl)c1[N+](=O)[O-].[K+].
What is the InChIKey of potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
The InChIKey is MJWZWEPTIZLVIV-BORNJIKYSA-M. The full InChI is InChI=1S/C11H10ClNO5.K/c1-2-18-11(15)9(14)6-7-4-3-5-8(12)10(7)13(16)17;/h3-6,14H,2H2,1H3;/q;+1/p-1/b9-6-;.
What are the key properties of potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate?
potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate has a molecular weight of 309.75 g/mol, XLogP of -1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-1-(3-chloro-2-nitrophenyl)-3-ethoxy-3-oxoprop-1-en-2-olate is sourced from PubChem (CID 134840259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).