CID 142005482

C4H4BNO — CID 142005482

IUPAC—
SMILES[B]c1ocnc1C
InChIInChI=1S/C4H4BNO/c1-3-4(5)7-2-6-3/h2H,1H3
InChIKeyKBXJKKXOXJOYJT-UHFFFAOYSA-N
MW92.89 g/mol
LogP-0.22
Rot. Bonds

About CID 142005482

CID 142005482 (PubChem CID 142005482) has the molecular formula C4H4BNO and a molecular weight of 92.89 g/mol.

Molecular Properties

Compound NameCID 142005482
PubChem CID142005482
Molecular FormulaC4H4BNO
Molecular Weight92.89 g/mol
Exact Mass93.04
IUPAC Name—
SMILES[B]c1ocnc1C
InChIInChI=1S/C4H4BNO/c1-3-4(5)7-2-6-3/h2H,1H3
InChIKeyKBXJKKXOXJOYJT-UHFFFAOYSA-N
XLogP-0.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.89
LogP ≤ 5-0.22
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

4,5-Dimethyloxazole
CID 30214
4-Methyloxazole
CID 69663
5-Iodo-4-methyl-1,3-oxazole
CID 70853098
5-Bromo-4-methyl-1,3-oxazole hydrochloride
CID 122163917
4-Ethyl-5-iodo-1,3-oxazole
CID 167739299
5-Fluoro-4-(trifluoromethyl)oxazole
CID 86096630
4-Methyl-5-ethoxycarbonyloxyoxazole
CID 17775554
5-Bromo-4-methyloxazole
CID 57801730
4-(Fluoromethyl)-1,3-oxazole
CID 118281859
5-Fluoro-4-methyl-1,3-oxazole
CID 138494963
4-(Fluoromethyl)-5-methyl-1,3-oxazole
CID 169167297
Trifluoro-(4-methyl-1,3-oxazol-5-yl)boranuide
CID 170914896

Frequently Asked Questions

What is the IUPAC name of CID 142005482?
The IUPAC name of CID 142005482 (CID 142005482) is not available.
What is the SMILES notation for CID 142005482?
The canonical SMILES for CID 142005482 is [B]c1ocnc1C.
What is the InChIKey of CID 142005482?
The InChIKey is KBXJKKXOXJOYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BNO/c1-3-4(5)7-2-6-3/h2H,1H3.
What are the key properties of CID 142005482?
CID 142005482 has a molecular weight of 92.89 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142005482 is sourced from PubChem (CID 142005482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).