sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid

C12H19ClNNaO4 — CID 157497054

IUPACsodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid
SMILESC#CC(C)(C)C(=O)O.C=C(Cl)C(C)(C)C(=O)O.[NH2-].[Na+]
InChIInChI=1S/C6H9ClO2.C6H8O2.H2N.Na/c1-4(7)6(2,3)5(8)9;1-4-6(2,3)5(7)8;;/h1H2,2-3H3,(H,8,9);1H,2-3H3,(H,7,8);1H2;/q;;-1;+1
InChIKeyBXYOTNKRXIAEPE-UHFFFAOYSA-N
MW299.73 g/mol
LogP0.30
Rot. Bonds3

About sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid

sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid (PubChem CID 157497054) has the molecular formula C12H19ClNNaO4 and a molecular weight of 299.73 g/mol. Its IUPAC name is sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid.

Molecular Properties

Compound Namesodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid
PubChem CID157497054
Molecular FormulaC12H19ClNNaO4
Molecular Weight299.73 g/mol
Exact Mass299.09
IUPAC Namesodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid
SMILESC#CC(C)(C)C(=O)O.C=C(Cl)C(C)(C)C(=O)O.[NH2-].[Na+]
InChIInChI=1S/C6H9ClO2.C6H8O2.H2N.Na/c1-4(7)6(2,3)5(8)9;1-4-6(2,3)5(7)8;;/h1H2,2-3H3,(H,8,9);1H,2-3H3,(H,7,8);1H2;/q;;-1;+1
InChIKeyBXYOTNKRXIAEPE-UHFFFAOYSA-N
XLogP0.30
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid?
The IUPAC name of sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid (CID 157497054) is sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid.
What is the SMILES notation for sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid?
The canonical SMILES for sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid is C#CC(C)(C)C(=O)O.C=C(Cl)C(C)(C)C(=O)O.[NH2-].[Na+].
What is the InChIKey of sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid?
The InChIKey is BXYOTNKRXIAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2.C6H8O2.H2N.Na/c1-4(7)6(2,3)5(8)9;1-4-6(2,3)5(7)8;;/h1H2,2-3H3,(H,8,9);1H,2-3H3,(H,7,8);1H2;/q;;-1;+1.
What are the key properties of sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid?
sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid has a molecular weight of 299.73 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azanide;3-chloro-2,2-dimethylbut-3-enoic acid;2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 157497054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).