CID 90217848

C13H14BN4O2 — CID 90217848

IUPAC—
SMILESCCn1cnc2c(-c3ccccc3)cnnc21.O[B]O
InChIInChI=1S/C13H12N4.BH2O2/c1-2-17-9-14-12-11(8-15-16-13(12)17)10-6-4-3-5-7-10;2-1-3/h3-9H,2H2,1H3;2-3H
InChIKeyZHONUGJRUYYVHY-UHFFFAOYSA-N
MW269.09 g/mol
LogP1.02
Rot. Bonds2

About CID 90217848

CID 90217848 (PubChem CID 90217848) has the molecular formula C13H14BN4O2 and a molecular weight of 269.09 g/mol.

Molecular Properties

Compound NameCID 90217848
PubChem CID90217848
Molecular FormulaC13H14BN4O2
Molecular Weight269.09 g/mol
Exact Mass269.12
IUPAC Name—
SMILESCCn1cnc2c(-c3ccccc3)cnnc21.O[B]O
InChIInChI=1S/C13H12N4.BH2O2/c1-2-17-9-14-12-11(8-15-16-13(12)17)10-6-4-3-5-7-10;2-1-3/h3-9H,2H2,1H3;2-3H
InChIKeyZHONUGJRUYYVHY-UHFFFAOYSA-N
XLogP1.02
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(7-ethylimidazo[4,5-c]pyridazin-4-yl)phenyl]boronic acid
CID 90217850
7-ethyl-4-(2-phenoxy-4-pyridinyl)imidazo[4,5-c]pyridazine
CID 155562113
4-(3-bromo-4-fluorophenyl)-7-ethylimidazo[4,5-c]pyridazine
CID 86723232
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzamide
CID 130200333
4-chloro-7-ethylimidazo[4,5-c]pyridazine
CID 55296765
4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide
CID 90218309
7-ethyl-4-[3-(4-ethyl-2-methoxyphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 175962275
7-ethyl-4-[4-fluoro-3-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]imidazo[4,5-c]pyridazine
CID 169156282
7-ethyl-4-[4-fluoro-3-(7-methoxy-1-methylindazol-6-yl)phenyl]imidazo[4,5-c]pyridazine
CID 170334739
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-1,2-benzoxazole
CID 170335103
9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-pyridin-3-ylpurine
CID 168921523
4-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-7-propylimidazo[4,5-c]pyridazine
CID 90224612

Frequently Asked Questions

What is the IUPAC name of CID 90217848?
The IUPAC name of CID 90217848 (CID 90217848) is not available.
What is the SMILES notation for CID 90217848?
The canonical SMILES for CID 90217848 is CCn1cnc2c(-c3ccccc3)cnnc21.O[B]O.
What is the InChIKey of CID 90217848?
The InChIKey is ZHONUGJRUYYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4.BH2O2/c1-2-17-9-14-12-11(8-15-16-13(12)17)10-6-4-3-5-7-10;2-1-3/h3-9H,2H2,1H3;2-3H.
What are the key properties of CID 90217848?
CID 90217848 has a molecular weight of 269.09 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90217848 is sourced from PubChem (CID 90217848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).