CID 131883402

C13H15KNO5 — CID 131883402

IUPAC—
SMILESCOC(=O)/C=C(/C)N[C@@H](C(=O)O)c1ccc(O)cc1.[K]
InChIInChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/b8-7-;/t12-;/m1./s1
InChIKeyRUDNTXNLNGLWFQ-HAPRMPPKSA-N
MW304.36 g/mol
LogP0.80
Rot. Bonds5

About CID 131883402

CID 131883402 (PubChem CID 131883402) has the molecular formula C13H15KNO5 and a molecular weight of 304.36 g/mol.

Molecular Properties

Compound NameCID 131883402
PubChem CID131883402
Molecular FormulaC13H15KNO5
Molecular Weight304.36 g/mol
Exact Mass304.06
IUPAC Name—
SMILESCOC(=O)/C=C(/C)N[C@@H](C(=O)O)c1ccc(O)cc1.[K]
InChIInChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/b8-7-;/t12-;/m1./s1
InChIKeyRUDNTXNLNGLWFQ-HAPRMPPKSA-N
XLogP0.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 131883402?
The IUPAC name of CID 131883402 (CID 131883402) is not available.
What is the SMILES notation for CID 131883402?
The canonical SMILES for CID 131883402 is COC(=O)/C=C(/C)N[C@@H](C(=O)O)c1ccc(O)cc1.[K].
What is the InChIKey of CID 131883402?
The InChIKey is RUDNTXNLNGLWFQ-HAPRMPPKSA-N. The full InChI is InChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/b8-7-;/t12-;/m1./s1.
What are the key properties of CID 131883402?
CID 131883402 has a molecular weight of 304.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883402 is sourced from PubChem (CID 131883402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).