CID 140916076

C11H17BNO2 — CID 140916076

IUPAC—
SMILESCCOC(=O)C(C)[B]N1C=CC=CC1C
InChIInChI=1S/C11H17BNO2/c1-4-15-11(14)10(3)12-13-8-6-5-7-9(13)2/h5-10H,4H2,1-3H3
InChIKeyHLPWETOXUSZIDS-UHFFFAOYSA-N
MW206.07 g/mol
LogP1.75
Rot. Bonds4

About CID 140916076

CID 140916076 (PubChem CID 140916076) has the molecular formula C11H17BNO2 and a molecular weight of 206.07 g/mol.

Molecular Properties

Compound NameCID 140916076
PubChem CID140916076
Molecular FormulaC11H17BNO2
Molecular Weight206.07 g/mol
Exact Mass206.14
IUPAC Name—
SMILESCCOC(=O)C(C)[B]N1C=CC=CC1C
InChIInChI=1S/C11H17BNO2/c1-4-15-11(14)10(3)12-13-8-6-5-7-9(13)2/h5-10H,4H2,1-3H3
InChIKeyHLPWETOXUSZIDS-UHFFFAOYSA-N
XLogP1.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12730420
diethyl 2-butanoylpropanedioate
CID 13467795
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CID 100930831
diethyl (2S)-2-methylpentanedioate
CID 89120789
2-methyl-1-propyl-2H-pyridine;hydrobromide
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[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
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Frequently Asked Questions

What is the IUPAC name of CID 140916076?
The IUPAC name of CID 140916076 (CID 140916076) is not available.
What is the SMILES notation for CID 140916076?
The canonical SMILES for CID 140916076 is CCOC(=O)C(C)[B]N1C=CC=CC1C.
What is the InChIKey of CID 140916076?
The InChIKey is HLPWETOXUSZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BNO2/c1-4-15-11(14)10(3)12-13-8-6-5-7-9(13)2/h5-10H,4H2,1-3H3.
What are the key properties of CID 140916076?
CID 140916076 has a molecular weight of 206.07 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140916076 is sourced from PubChem (CID 140916076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).