lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

C11H9ClLiNO4 — CID 140670995

IUPAClithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1ccnc(Cl)c1.[Li+]
InChIInChI=1S/C11H10ClNO4.Li/c1-2-17-11(16)9(15)6-8(14)7-3-4-13-10(12)5-7;/h3-6,14H,2H2,1H3;/q;+1/p-1/b8-6-;
InChIKeyHGQABVJTRUQGCQ-PHZXCRFESA-M
MW261.59 g/mol
LogP-2.43
Rot. Bonds4

About lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 140670995) has the molecular formula C11H9ClLiNO4 and a molecular weight of 261.59 g/mol. Its IUPAC name is lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID140670995
Molecular FormulaC11H9ClLiNO4
Molecular Weight261.59 g/mol
Exact Mass261.04
IUPAC Namelithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1ccnc(Cl)c1.[Li+]
InChIInChI=1S/C11H10ClNO4.Li/c1-2-17-11(16)9(15)6-8(14)7-3-4-13-10(12)5-7;/h3-6,14H,2H2,1H3;/q;+1/p-1/b8-6-;
InChIKeyHGQABVJTRUQGCQ-PHZXCRFESA-M
XLogP-2.43
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.59
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 67153531
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209
lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670992
lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140671003
1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
CID 162417624
propyl 2-chloropyridine-4-carboxylate
CID 24723709

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 140670995) is lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1ccnc(Cl)c1.[Li+].
What is the InChIKey of lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is HGQABVJTRUQGCQ-PHZXCRFESA-M. The full InChI is InChI=1S/C11H10ClNO4.Li/c1-2-17-11(16)9(15)6-8(14)7-3-4-13-10(12)5-7;/h3-6,14H,2H2,1H3;/q;+1/p-1/b8-6-;.
What are the key properties of lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 261.59 g/mol, XLogP of -2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 140670995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).