lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate

C11H9LiN2O3 — CID 23664097

IUPAClithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)N/N=C/c1ccccc1.[Li+]
InChIInChI=1S/C11H10N2O3.Li/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9;/h1-8H,(H,13,14)(H,15,16);/q;+1/p-1/b7-6-,12-8+;
InChIKeyMWCKDVXJNOCTEC-DBBNAXRXSA-M
MW224.14 g/mol
LogP-3.55
Rot. Bonds4

About lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate

lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate (PubChem CID 23664097) has the molecular formula C11H9LiN2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namelithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate
PubChem CID23664097
Molecular FormulaC11H9LiN2O3
Molecular Weight224.14 g/mol
Exact Mass224.08
IUPAC Namelithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)N/N=C/c1ccccc1.[Li+]
InChIInChI=1S/C11H10N2O3.Li/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9;/h1-8H,(H,13,14)(H,15,16);/q;+1/p-1/b7-6-,12-8+;
InChIKeyMWCKDVXJNOCTEC-DBBNAXRXSA-M
XLogP-3.55
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-3.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Phenylpyridazin-3(2H)-one
CID 12864815
methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
CID 24772272
N-[(E)-benzylideneamino]acetamide
CID 6871296
2-Butenedioic acid (Z)-, mono((phenylmethylene)hydrazide)
CID 5339382
6-oxo-N'-((1E)-phenylmethylidene)-1,6-dihydropyridazine-3-carbohydrazide
CID 6483743
methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
CID 24750171
(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid
CID 24750172
2-Butenedioic acid (Z)-, mono((diphenylmethylene)hydrazide), monoammonium salt
CID 6448642
2-Butenedioic acid, mono((1-phenylethylidene)hydrazide), (?,Z)-
CID 9588914
2-Butenedioic acid (Z)-, mono((diphenylmethylene)hydrazide), monolithium salt
CID 23684882
2-Butenedioic acid (Z)-, mono((diphenylmethylene)hydrazide), monosodium salt
CID 23684883
Nsc409351
CID 5385733

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate (CID 23664097) is lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)N/N=C/c1ccccc1.[Li+].
What is the InChIKey of lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate?
The InChIKey is MWCKDVXJNOCTEC-DBBNAXRXSA-M. The full InChI is InChI=1S/C11H10N2O3.Li/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9;/h1-8H,(H,13,14)(H,15,16);/q;+1/p-1/b7-6-,12-8+;.
What are the key properties of lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate?
lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate has a molecular weight of 224.14 g/mol, XLogP of -3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 23664097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).