CID 169153769

C12H11B3N2O3 — CID 169153769

IUPAC—
SMILES[B]C1(CO)N=C(C2COc3ccccc3O2)NC1([B])[B]
InChIInChI=1S/C12H11B3N2O3/c13-11(6-18)12(14,15)17-10(16-11)9-5-19-7-3-1-2-4-8(7)20-9/h1-4,9,18H,5-6H2,(H,16,17)
InChIKeyIJLHFXVLMUDMQN-UHFFFAOYSA-N
MW263.67 g/mol
LogP-1.32
Rot. Bonds2

About CID 169153769

CID 169153769 (PubChem CID 169153769) has the molecular formula C12H11B3N2O3 and a molecular weight of 263.67 g/mol.

Molecular Properties

Compound NameCID 169153769
PubChem CID169153769
Molecular FormulaC12H11B3N2O3
Molecular Weight263.67 g/mol
Exact Mass264.10
IUPAC Name—
SMILES[B]C1(CO)N=C(C2COc3ccccc3O2)NC1([B])[B]
InChIInChI=1S/C12H11B3N2O3/c13-11(6-18)12(14,15)17-10(16-11)9-5-19-7-3-1-2-4-8(7)20-9/h1-4,9,18H,5-6H2,(H,16,17)
InChIKeyIJLHFXVLMUDMQN-UHFFFAOYSA-N
XLogP-1.32
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole;hydrate
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2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-propyl-1,4-dihydroimidazol-5-one
CID 106952979
2-[(5R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-5-yl]ethanamine
CID 53319577
4,4,5-trideuterio-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5-dihydroimidazole
CID 176790776
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-imidazol-5-yl]methanol
CID 65351596
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidin-4-yl]methanol
CID 65351888
3-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
CID 156598632
2-(2,3-dihydro-1,4-benzodioxin-3-ylamino)ethanol
CID 70091861
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595
4-(2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol
CID 10149192
(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
CID 176790778

Frequently Asked Questions

What is the IUPAC name of CID 169153769?
The IUPAC name of CID 169153769 (CID 169153769) is not available.
What is the SMILES notation for CID 169153769?
The canonical SMILES for CID 169153769 is [B]C1(CO)N=C(C2COc3ccccc3O2)NC1([B])[B].
What is the InChIKey of CID 169153769?
The InChIKey is IJLHFXVLMUDMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11B3N2O3/c13-11(6-18)12(14,15)17-10(16-11)9-5-19-7-3-1-2-4-8(7)20-9/h1-4,9,18H,5-6H2,(H,16,17).
What are the key properties of CID 169153769?
CID 169153769 has a molecular weight of 263.67 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169153769 is sourced from PubChem (CID 169153769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).