CID 70858409

C12H17BNO2 — CID 70858409

IUPAC—
SMILESC[B]CCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H17BNO2/c1-13-8-9-16-12(15)10-4-6-11(7-5-10)14(2)3/h4-7H,8-9H2,1-3H3
InChIKeyBQWQLURITLTBPE-UHFFFAOYSA-N
MW218.08 g/mol
LogP2.08
Rot. Bonds5

About CID 70858409

CID 70858409 (PubChem CID 70858409) has the molecular formula C12H17BNO2 and a molecular weight of 218.08 g/mol.

Molecular Properties

Compound NameCID 70858409
PubChem CID70858409
Molecular FormulaC12H17BNO2
Molecular Weight218.08 g/mol
Exact Mass218.14
IUPAC Name—
SMILESC[B]CCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H17BNO2/c1-13-8-9-16-12(15)10-4-6-11(7-5-10)14(2)3/h4-7H,8-9H2,1-3H3
InChIKeyBQWQLURITLTBPE-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 70858409?
The IUPAC name of CID 70858409 (CID 70858409) is not available.
What is the SMILES notation for CID 70858409?
The canonical SMILES for CID 70858409 is C[B]CCOC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of CID 70858409?
The InChIKey is BQWQLURITLTBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BNO2/c1-13-8-9-16-12(15)10-4-6-11(7-5-10)14(2)3/h4-7H,8-9H2,1-3H3.
What are the key properties of CID 70858409?
CID 70858409 has a molecular weight of 218.08 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70858409 is sourced from PubChem (CID 70858409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).