CID 58004744

C5H6BNO — CID 58004744

IUPAC—
SMILES[B]c1c(C)noc1C
InChIInChI=1S/C5H6BNO/c1-3-5(6)4(2)8-7-3/h1-2H3
InChIKeyGRHOBRVFSVIEJK-UHFFFAOYSA-N
MW106.92 g/mol
LogP0.09
Rot. Bonds

About CID 58004744

CID 58004744 (PubChem CID 58004744) has the molecular formula C5H6BNO and a molecular weight of 106.92 g/mol.

Molecular Properties

Compound NameCID 58004744
PubChem CID58004744
Molecular FormulaC5H6BNO
Molecular Weight106.92 g/mol
Exact Mass107.05
IUPAC Name—
SMILES[B]c1c(C)noc1C
InChIInChI=1S/C5H6BNO/c1-3-5(6)4(2)8-7-3/h1-2H3
InChIKeyGRHOBRVFSVIEJK-UHFFFAOYSA-N
XLogP0.09
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.92
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethyl-1,2-oxazole
CID 25375
3,5-dimethyl-4-[(Z)-prop-1-enyl]-1,2-oxazole
CID 147391521
(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
CID 2507881
butane;ethane;3,4,5-trimethyl-1,2-oxazole
CID 142187309
3,5-dimethyl-4-(3-methylbut-1-en-2-yl)-1,2-oxazole
CID 130439624
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,2-oxazole
CID 151348234
3,5-dimethyl-4-methylsulfinyl-1,2-oxazole
CID 70320458
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
4-[(Z)-3-methoxybut-2-en-2-yl]-3,5-dimethyl-1,2-oxazole
CID 144912743
2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 88995965
cis-(1S,3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylcyclopropan-1-amine
CID 178195152
4-(1,1-difluoroethyl)-3,5-dimethyl-1,2-oxazole;ethane
CID 170592665

Frequently Asked Questions

What is the IUPAC name of CID 58004744?
The IUPAC name of CID 58004744 (CID 58004744) is not available.
What is the SMILES notation for CID 58004744?
The canonical SMILES for CID 58004744 is [B]c1c(C)noc1C.
What is the InChIKey of CID 58004744?
The InChIKey is GRHOBRVFSVIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BNO/c1-3-5(6)4(2)8-7-3/h1-2H3.
What are the key properties of CID 58004744?
CID 58004744 has a molecular weight of 106.92 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58004744 is sourced from PubChem (CID 58004744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).