CID 58454762

C14H16NO2+ — CID 58454762

IUPAC—
SMILES[CH]C1=[N+](CCOC=O)c2ccccc2C1(C)C
InChIInChI=1S/C14H16NO2/c1-11-14(2,3)12-6-4-5-7-13(12)15(11)8-9-17-10-16/h1,4-7,10H,8-9H2,2-3H3/q+1
InChIKeyQEULCLVBUPBOJA-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.95
Rot. Bonds4

About CID 58454762

CID 58454762 (PubChem CID 58454762) has the molecular formula C14H16NO2+ and a molecular weight of 230.29 g/mol.

Molecular Properties

Compound NameCID 58454762
PubChem CID58454762
Molecular FormulaC14H16NO2+
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name—
SMILES[CH]C1=[N+](CCOC=O)c2ccccc2C1(C)C
InChIInChI=1S/C14H16NO2/c1-11-14(2,3)12-6-4-5-7-13(12)15(11)8-9-17-10-16/h1,4-7,10H,8-9H2,2-3H3/q+1
InChIKeyQEULCLVBUPBOJA-UHFFFAOYSA-N
XLogP1.95
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58454762?
The IUPAC name of CID 58454762 (CID 58454762) is not available.
What is the SMILES notation for CID 58454762?
The canonical SMILES for CID 58454762 is [CH]C1=[N+](CCOC=O)c2ccccc2C1(C)C.
What is the InChIKey of CID 58454762?
The InChIKey is QEULCLVBUPBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO2/c1-11-14(2,3)12-6-4-5-7-13(12)15(11)8-9-17-10-16/h1,4-7,10H,8-9H2,2-3H3/q+1.
What are the key properties of CID 58454762?
CID 58454762 has a molecular weight of 230.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58454762 is sourced from PubChem (CID 58454762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).