sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

C11H16NNaO3 — CID 23664089

IUPACsodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)[O-])(C/C1=N\O)C2(C)C.[Na+]
InChIInChI=1S/C11H17NO3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15;/h15H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1/b12-7+;
InChIKeyURPLEHCYPUASQA-RRAJOLSVSA-M
MW233.24 g/mol
LogP-2.21
Rot. Bonds1

About sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 23664089) has the molecular formula C11H16NNaO3 and a molecular weight of 233.24 g/mol. Its IUPAC name is sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namesodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID23664089
Molecular FormulaC11H16NNaO3
Molecular Weight233.24 g/mol
Exact Mass233.10
IUPAC Namesodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)[O-])(C/C1=N\O)C2(C)C.[Na+]
InChIInChI=1S/C11H17NO3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15;/h15H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1/b12-7+;
InChIKeyURPLEHCYPUASQA-RRAJOLSVSA-M
XLogP-2.21
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 23664089) is sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)[O-])(C/C1=N\O)C2(C)C.[Na+].
What is the InChIKey of sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is URPLEHCYPUASQA-RRAJOLSVSA-M. The full InChI is InChI=1S/C11H17NO3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15;/h15H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1/b12-7+;.
What are the key properties of sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 233.24 g/mol, XLogP of -2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3E)-3-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 23664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).