CID 170852351

C7H11NNaO3 — CID 170852351

IUPAC—
SMILESC=CC(=O)O.C=CNC(C)=O.[Na]
InChIInChI=1S/C4H7NO.C3H4O2.Na/c1-3-5-4(2)6;1-2-3(4)5;/h3H,1H2,2H3,(H,5,6);2H,1H2,(H,4,5);
InChIKeyBLOXYESSHXOKIT-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.14
Rot. Bonds2

About CID 170852351

CID 170852351 (PubChem CID 170852351) has the molecular formula C7H11NNaO3 and a molecular weight of 180.16 g/mol.

Molecular Properties

Compound NameCID 170852351
PubChem CID170852351
Molecular FormulaC7H11NNaO3
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name—
SMILESC=CC(=O)O.C=CNC(C)=O.[Na]
InChIInChI=1S/C4H7NO.C3H4O2.Na/c1-3-5-4(2)6;1-2-3(4)5;/h3H,1H2,2H3,(H,5,6);2H,1H2,(H,4,5);
InChIKeyBLOXYESSHXOKIT-UHFFFAOYSA-N
XLogP0.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170852351?
The IUPAC name of CID 170852351 (CID 170852351) is not available.
What is the SMILES notation for CID 170852351?
The canonical SMILES for CID 170852351 is C=CC(=O)O.C=CNC(C)=O.[Na].
What is the InChIKey of CID 170852351?
The InChIKey is BLOXYESSHXOKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H4O2.Na/c1-3-5-4(2)6;1-2-3(4)5;/h3H,1H2,2H3,(H,5,6);2H,1H2,(H,4,5);.
What are the key properties of CID 170852351?
CID 170852351 has a molecular weight of 180.16 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170852351 is sourced from PubChem (CID 170852351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).