CID 58710143

C17H21LaNO2- — CID 58710143

IUPAC—
SMILESCc1[c-]n(C)c(=O)c(C(=O)/C=C/C2[CH]CCCC2)c1C.[La]
InChIInChI=1S/C17H21NO2.La/c1-12-11-18(3)17(20)16(13(12)2)15(19)10-9-14-7-5-4-6-8-14;/h7,9-10,14H,4-6,8H2,1-3H3;/q-1;/b10-9+;
InChIKeyNZBNQVTTYGXQJS-RRABGKBLSA-N
MW410.27 g/mol
LogP2.94
Rot. Bonds3

About CID 58710143

CID 58710143 (PubChem CID 58710143) has the molecular formula C17H21LaNO2- and a molecular weight of 410.27 g/mol.

Molecular Properties

Compound NameCID 58710143
PubChem CID58710143
Molecular FormulaC17H21LaNO2-
Molecular Weight410.27 g/mol
Exact Mass410.06
IUPAC Name—
SMILESCc1[c-]n(C)c(=O)c(C(=O)/C=C/C2[CH]CCCC2)c1C.[La]
InChIInChI=1S/C17H21NO2.La/c1-12-11-18(3)17(20)16(13(12)2)15(19)10-9-14-7-5-4-6-8-14;/h7,9-10,14H,4-6,8H2,1-3H3;/q-1;/b10-9+;
InChIKeyNZBNQVTTYGXQJS-RRABGKBLSA-N
XLogP2.94
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58710143?
The IUPAC name of CID 58710143 (CID 58710143) is not available.
What is the SMILES notation for CID 58710143?
The canonical SMILES for CID 58710143 is Cc1[c-]n(C)c(=O)c(C(=O)/C=C/C2[CH]CCCC2)c1C.[La].
What is the InChIKey of CID 58710143?
The InChIKey is NZBNQVTTYGXQJS-RRABGKBLSA-N. The full InChI is InChI=1S/C17H21NO2.La/c1-12-11-18(3)17(20)16(13(12)2)15(19)10-9-14-7-5-4-6-8-14;/h7,9-10,14H,4-6,8H2,1-3H3;/q-1;/b10-9+;.
What are the key properties of CID 58710143?
CID 58710143 has a molecular weight of 410.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58710143 is sourced from PubChem (CID 58710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).