CID 59270509

C12H15NO2 — CID 59270509

IUPAC—
SMILES[CH]CNCCC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO2/c1-2-13-9-8-12(14)15-10-11-6-4-3-5-7-11/h1,3-7,13H,2,8-10H2
InChIKeyCRRVWXILEBQETB-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.42
Rot. Bonds6

About CID 59270509

CID 59270509 (PubChem CID 59270509) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol.

Molecular Properties

Compound NameCID 59270509
PubChem CID59270509
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name—
SMILES[CH]CNCCC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO2/c1-2-13-9-8-12(14)15-10-11-6-4-3-5-7-11/h1,3-7,13H,2,8-10H2
InChIKeyCRRVWXILEBQETB-UHFFFAOYSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59270509?
The IUPAC name of CID 59270509 (CID 59270509) is not available.
What is the SMILES notation for CID 59270509?
The canonical SMILES for CID 59270509 is [CH]CNCCC(=O)OCc1ccccc1.
What is the InChIKey of CID 59270509?
The InChIKey is CRRVWXILEBQETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-13-9-8-12(14)15-10-11-6-4-3-5-7-11/h1,3-7,13H,2,8-10H2.
What are the key properties of CID 59270509?
CID 59270509 has a molecular weight of 205.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59270509 is sourced from PubChem (CID 59270509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).