CID 170844533

C8H12N2NaO3 — CID 170844533

IUPAC—
SMILESCC(=O)C=C(C)N[C@@H]1CONC1=O.[Na]
InChIInChI=1S/C8H12N2O3.Na/c1-5(3-6(2)11)9-7-4-13-10-8(7)12;/h3,7,9H,4H2,1-2H3,(H,10,12);/t7-;/m1./s1
InChIKeyWBGLGIUIRAWLRP-OGFXRTJISA-N
MW207.18 g/mol
LogP-0.88
Rot. Bonds3

About CID 170844533

CID 170844533 (PubChem CID 170844533) has the molecular formula C8H12N2NaO3 and a molecular weight of 207.18 g/mol.

Molecular Properties

Compound NameCID 170844533
PubChem CID170844533
Molecular FormulaC8H12N2NaO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name—
SMILESCC(=O)C=C(C)N[C@@H]1CONC1=O.[Na]
InChIInChI=1S/C8H12N2O3.Na/c1-5(3-6(2)11)9-7-4-13-10-8(7)12;/h3,7,9H,4H2,1-2H3,(H,10,12);/t7-;/m1./s1
InChIKeyWBGLGIUIRAWLRP-OGFXRTJISA-N
XLogP-0.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170844533?
The IUPAC name of CID 170844533 (CID 170844533) is not available.
What is the SMILES notation for CID 170844533?
The canonical SMILES for CID 170844533 is CC(=O)C=C(C)N[C@@H]1CONC1=O.[Na].
What is the InChIKey of CID 170844533?
The InChIKey is WBGLGIUIRAWLRP-OGFXRTJISA-N. The full InChI is InChI=1S/C8H12N2O3.Na/c1-5(3-6(2)11)9-7-4-13-10-8(7)12;/h3,7,9H,4H2,1-2H3,(H,10,12);/t7-;/m1./s1.
What are the key properties of CID 170844533?
CID 170844533 has a molecular weight of 207.18 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844533 is sourced from PubChem (CID 170844533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).