sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate

C6H6NNaO2 — CID 22977821

IUPACsodium (Z)-2-isocyano-4-oxopent-2-en-3-olate
SMILES[C-]#[N+]/C(C)=C(\[O-])C(C)=O.[Na+]
InChIInChI=1S/C6H7NO2.Na/c1-4(7-3)6(9)5(2)8;/h9H,1-2H3;/q;+1/p-1/b6-4-;
InChIKeyVCKRFZPLGQJUMV-YHSAGPEESA-M
MW147.11 g/mol
LogP-2.91
Rot. Bonds1

About sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate

sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate (PubChem CID 22977821) has the molecular formula C6H6NNaO2 and a molecular weight of 147.11 g/mol. Its IUPAC name is sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate.

Molecular Properties

Compound Namesodium (Z)-2-isocyano-4-oxopent-2-en-3-olate
PubChem CID22977821
Molecular FormulaC6H6NNaO2
Molecular Weight147.11 g/mol
Exact Mass147.03
IUPAC Namesodium (Z)-2-isocyano-4-oxopent-2-en-3-olate
SMILES[C-]#[N+]/C(C)=C(\[O-])C(C)=O.[Na+]
InChIInChI=1S/C6H7NO2.Na/c1-4(7-3)6(9)5(2)8;/h9H,1-2H3;/q;+1/p-1/b6-4-;
InChIKeyVCKRFZPLGQJUMV-YHSAGPEESA-M
XLogP-2.91
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.11
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-4-isocyanopent-3-en-2-one
CID 22977822
nonasodium;nonaacetate
CID 173443222
sodium;acetate;trihydrate
CID 23665404
sodium;acetate;trihydrofluoride
CID 172761892
sodium;hydron;triacetate
CID 173121634
trisodium;acetate;carbonate
CID 169079974
potassium;sodium;diacetate
CID 21470705
sodium;alumane;acetate
CID 173418045
chromium;chromium(3+);triacetate
CID 173100599
disodium;sulfanide;acetate
CID 173135140
tetrasodium;tetraacetate;hydrate
CID 141360802
(E)-3-isocyanobut-2-en-2-amine
CID 171448346

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate?
The IUPAC name of sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate (CID 22977821) is sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate.
What is the SMILES notation for sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate?
The canonical SMILES for sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate is [C-]#[N+]/C(C)=C(\[O-])C(C)=O.[Na+].
What is the InChIKey of sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate?
The InChIKey is VCKRFZPLGQJUMV-YHSAGPEESA-M. The full InChI is InChI=1S/C6H7NO2.Na/c1-4(7-3)6(9)5(2)8;/h9H,1-2H3;/q;+1/p-1/b6-4-;.
What are the key properties of sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate?
sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate has a molecular weight of 147.11 g/mol, XLogP of -2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-isocyano-4-oxopent-2-en-3-olate is sourced from PubChem (CID 22977821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).