CID 178058225

C9H9BN3O — CID 178058225

IUPAC—
SMILESO[B]c1cnc2nc(C3CC3)cn2c1
InChIInChI=1S/C9H9BN3O/c14-10-7-3-11-9-12-8(6-1-2-6)5-13(9)4-7/h3-6,14H,1-2H2
InChIKeyCMADUWYUOTYPTK-UHFFFAOYSA-N
MW186.00 g/mol
LogP-0.16
Rot. Bonds2

About CID 178058225

CID 178058225 (PubChem CID 178058225) has the molecular formula C9H9BN3O and a molecular weight of 186.00 g/mol.

Molecular Properties

Compound NameCID 178058225
PubChem CID178058225
Molecular FormulaC9H9BN3O
Molecular Weight186.00 g/mol
Exact Mass186.08
IUPAC Name—
SMILESO[B]c1cnc2nc(C3CC3)cn2c1
InChIInChI=1S/C9H9BN3O/c14-10-7-3-11-9-12-8(6-1-2-6)5-13(9)4-7/h3-6,14H,1-2H2
InChIKeyCMADUWYUOTYPTK-UHFFFAOYSA-N
XLogP-0.16
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.00
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butylimidazo[1,2-a]pyrimidine
CID 7141922
6-Fluoro-2-propan-2-ylimidazo[1,2-a]pyrimidine
CID 89408641
6-(2,2-Difluorocyclopropyl)-2-propan-2-ylimidazo[1,2-a]pyrimidine
CID 168099637
2-Ethyl-6-fluoroimidazo[1,2-a]pyrimidine
CID 173895362
6-Cyclopropyl-3-(difluoromethyl)imidazo[1,5-a]pyrazine
CID 176351800
2-(3-Ethenyl-3-fluorocyclobutyl)-6-methylimidazo[1,2-a]pyrimidine
CID 178058726
2-(3-Fluoro-3-methylcyclobutyl)-6-methylimidazo[1,2-a]pyrimidine
CID 178058203
2-(2-Fluorobutan-2-yl)-6-methylimidazo[1,2-a]pyrimidine
CID 178058582
6-Propylimidazo[1,2-a]pyrimidine
CID 12826340
7-Isopropylimidazo[1,2-a]pyrimidine
CID 18001276
7-Cyclopropylimidazo[1,2-a]pyrimidine
CID 18001305
3-Propan-2-ylimidazo[1,2-a]pyrimidine
CID 20664566

Frequently Asked Questions

What is the IUPAC name of CID 178058225?
The IUPAC name of CID 178058225 (CID 178058225) is not available.
What is the SMILES notation for CID 178058225?
The canonical SMILES for CID 178058225 is O[B]c1cnc2nc(C3CC3)cn2c1.
What is the InChIKey of CID 178058225?
The InChIKey is CMADUWYUOTYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN3O/c14-10-7-3-11-9-12-8(6-1-2-6)5-13(9)4-7/h3-6,14H,1-2H2.
What are the key properties of CID 178058225?
CID 178058225 has a molecular weight of 186.00 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178058225 is sourced from PubChem (CID 178058225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).