CID 134858192

C13H16NO2 — CID 134858192

IUPAC—
SMILESCCOC(=O)C1(C)CN1[CH]c1ccccc1
InChIInChI=1S/C13H16NO2/c1-3-16-12(15)13(2)10-14(13)9-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
InChIKeyIQIRTVMZSDLUDD-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.83
Rot. Bonds4

About CID 134858192

CID 134858192 (PubChem CID 134858192) has the molecular formula C13H16NO2 and a molecular weight of 218.28 g/mol.

Molecular Properties

Compound NameCID 134858192
PubChem CID134858192
Molecular FormulaC13H16NO2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name—
SMILESCCOC(=O)C1(C)CN1[CH]c1ccccc1
InChIInChI=1S/C13H16NO2/c1-3-16-12(15)13(2)10-14(13)9-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
InChIKeyIQIRTVMZSDLUDD-UHFFFAOYSA-N
XLogP1.83
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134858192?
The IUPAC name of CID 134858192 (CID 134858192) is not available.
What is the SMILES notation for CID 134858192?
The canonical SMILES for CID 134858192 is CCOC(=O)C1(C)CN1[CH]c1ccccc1.
What is the InChIKey of CID 134858192?
The InChIKey is IQIRTVMZSDLUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO2/c1-3-16-12(15)13(2)10-14(13)9-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3.
What are the key properties of CID 134858192?
CID 134858192 has a molecular weight of 218.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134858192 is sourced from PubChem (CID 134858192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).