sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate

C13H15N2NaO5 — CID 131713639

IUPACsodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate
SMILESCC(C)(C)OC(=O)c1ccc(C(=NO)C(=O)[O-])c(N)c1.[Na+]
InChIInChI=1S/C13H16N2O5.Na/c1-13(2,3)20-12(18)7-4-5-8(9(14)6-7)10(15-19)11(16)17;/h4-6,19H,14H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyJQLZUXGHFRYKFR-UHFFFAOYSA-M
MW302.26 g/mol
LogP-2.84
Rot. Bonds3

About sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate

sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate (PubChem CID 131713639) has the molecular formula C13H15N2NaO5 and a molecular weight of 302.26 g/mol. Its IUPAC name is sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate.

Molecular Properties

Compound Namesodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate
PubChem CID131713639
Molecular FormulaC13H15N2NaO5
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Namesodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate
SMILESCC(C)(C)OC(=O)c1ccc(C(=NO)C(=O)[O-])c(N)c1.[Na+]
InChIInChI=1S/C13H16N2O5.Na/c1-13(2,3)20-12(18)7-4-5-8(9(14)6-7)10(15-19)11(16)17;/h4-6,19H,14H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyJQLZUXGHFRYKFR-UHFFFAOYSA-M
XLogP-2.84
TPSA125.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate?
The IUPAC name of sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate (CID 131713639) is sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate.
What is the SMILES notation for sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate?
The canonical SMILES for sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate is CC(C)(C)OC(=O)c1ccc(C(=NO)C(=O)[O-])c(N)c1.[Na+].
What is the InChIKey of sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate?
The InChIKey is JQLZUXGHFRYKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O5.Na/c1-13(2,3)20-12(18)7-4-5-8(9(14)6-7)10(15-19)11(16)17;/h4-6,19H,14H2,1-3H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate?
sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate has a molecular weight of 302.26 g/mol, XLogP of -2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-hydroxyiminoacetate is sourced from PubChem (CID 131713639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).