CID 172769206

C7H11NNaO3 — CID 172769206

IUPAC—
SMILESC=CC(=O)O.O=C1CCCN1.[Na]
InChIInChI=1S/C4H7NO.C3H4O2.Na/c6-4-2-1-3-5-4;1-2-3(4)5;/h1-3H2,(H,5,6);2H,1H2,(H,4,5);
InChIKeyMSLCBUCDJBUETJ-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.23
Rot. Bonds1

About CID 172769206

CID 172769206 (PubChem CID 172769206) has the molecular formula C7H11NNaO3 and a molecular weight of 180.16 g/mol.

Molecular Properties

Compound NameCID 172769206
PubChem CID172769206
Molecular FormulaC7H11NNaO3
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name—
SMILESC=CC(=O)O.O=C1CCCN1.[Na]
InChIInChI=1S/C4H7NO.C3H4O2.Na/c6-4-2-1-3-5-4;1-2-3(4)5;/h1-3H2,(H,5,6);2H,1H2,(H,4,5);
InChIKeyMSLCBUCDJBUETJ-UHFFFAOYSA-N
XLogP-0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of CID 172769206?
The IUPAC name of CID 172769206 (CID 172769206) is not available.
What is the SMILES notation for CID 172769206?
The canonical SMILES for CID 172769206 is C=CC(=O)O.O=C1CCCN1.[Na].
What is the InChIKey of CID 172769206?
The InChIKey is MSLCBUCDJBUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H4O2.Na/c6-4-2-1-3-5-4;1-2-3(4)5;/h1-3H2,(H,5,6);2H,1H2,(H,4,5);.
What are the key properties of CID 172769206?
CID 172769206 has a molecular weight of 180.16 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172769206 is sourced from PubChem (CID 172769206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).