CID 166549716

C13H13BN4O2 — CID 166549716

IUPAC—
SMILES[B]Cc1cc2[nH]c(=O)n(C3CCC(=O)NC3=C)c2cn1
InChIInChI=1S/C13H13BN4O2/c1-7-10(2-3-12(19)16-7)18-11-6-15-8(5-14)4-9(11)17-13(18)20/h4,6,10H,1-3,5H2,(H,16,19)(H,17,20)
InChIKeyZEBGILGGFXTROX-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.36
Rot. Bonds2

About CID 166549716

CID 166549716 (PubChem CID 166549716) has the molecular formula C13H13BN4O2 and a molecular weight of 268.08 g/mol.

Molecular Properties

Compound NameCID 166549716
PubChem CID166549716
Molecular FormulaC13H13BN4O2
Molecular Weight268.08 g/mol
Exact Mass268.11
IUPAC Name—
SMILES[B]Cc1cc2[nH]c(=O)n(C3CCC(=O)NC3=C)c2cn1
InChIInChI=1S/C13H13BN4O2/c1-7-10(2-3-12(19)16-7)18-11-6-15-8(5-14)4-9(11)17-13(18)20/h4,6,10H,1-3,5H2,(H,16,19)(H,17,20)
InChIKeyZEBGILGGFXTROX-UHFFFAOYSA-N
XLogP0.36
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-bromo-6-methylidenepiperidin-2-one;propane
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3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]piperidine-2,6-dione
CID 79278746
3-cyclobutyl-1H-imidazo[4,5-c]pyridin-2-one
CID 130058379
3-indazol-1-ylpiperidine-2,6-dione;hydrochloride
CID 155251099
3-cyclopropyl-6-ethyl-1H-benzimidazol-2-one
CID 67559926
3-(3-prop-1-en-2-ylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
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6-chloro-2-(2,6-dioxopiperidin-3-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 155905642
6-methylidene-5-spiro[3H-indole-2,1'-cyclopropane]-1-ylpiperidin-2-one
CID 170356747
7-hydroxy-3-methylidene-2-(2-methylidene-6-oxopiperidin-3-yl)isoindol-1-one
CID 163747297
3-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of CID 166549716?
The IUPAC name of CID 166549716 (CID 166549716) is not available.
What is the SMILES notation for CID 166549716?
The canonical SMILES for CID 166549716 is [B]Cc1cc2[nH]c(=O)n(C3CCC(=O)NC3=C)c2cn1.
What is the InChIKey of CID 166549716?
The InChIKey is ZEBGILGGFXTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN4O2/c1-7-10(2-3-12(19)16-7)18-11-6-15-8(5-14)4-9(11)17-13(18)20/h4,6,10H,1-3,5H2,(H,16,19)(H,17,20).
What are the key properties of CID 166549716?
CID 166549716 has a molecular weight of 268.08 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166549716 is sourced from PubChem (CID 166549716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).