CID 123292966

C4H6BN2O2 — CID 123292966

IUPAC—
SMILESCn1nccc1O[B]O
InChIInChI=1S/C4H6BN2O2/c1-7-4(9-5-8)2-3-6-7/h2-3,8H,1H3
InChIKeyUBDQDPCLKDPMBK-UHFFFAOYSA-N
MW124.92 g/mol
LogP-0.67
Rot. Bonds2

About CID 123292966

CID 123292966 (PubChem CID 123292966) has the molecular formula C4H6BN2O2 and a molecular weight of 124.92 g/mol.

Molecular Properties

Compound NameCID 123292966
PubChem CID123292966
Molecular FormulaC4H6BN2O2
Molecular Weight124.92 g/mol
Exact Mass125.05
IUPAC Name—
SMILESCn1nccc1O[B]O
InChIInChI=1S/C4H6BN2O2/c1-7-4(9-5-8)2-3-6-7/h2-3,8H,1H3
InChIKeyUBDQDPCLKDPMBK-UHFFFAOYSA-N
XLogP-0.67
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.92
LogP ≤ 5-0.67
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-(2-methylpyrazol-3-yl)oxyacetic acid
CID 84650313
ethane;5-ethoxy-1-methylpyrazole;propane
CID 154649349
ethyl 2-(2-methylpyrazol-3-yl)oxyacetate
CID 146256718
5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole
CID 141381468
methanol;2-methylpyrazole-3-carbaldehyde
CID 143813492
CID 89113769
CID 89113769
5-(2,4-dichlorophenoxy)-1-methylpyrazole
CID 173078068
4-(2-methylpyrazol-3-yl)pentan-2-one
CID 64719612
ethane;(2-methylpyrazol-3-yl)methanol
CID 144625468
fluoro 2-methylpyrazole-3-carboxylate
CID 142292454
tert-butyl-dimethyl-[(2S)-2-(2-methylpyrazol-3-yl)oxypropoxy]silane
CID 170618121
1-(2-methylpyrazol-3-yl)ethanone;hydrobromide
CID 140678632

Frequently Asked Questions

What is the IUPAC name of CID 123292966?
The IUPAC name of CID 123292966 (CID 123292966) is not available.
What is the SMILES notation for CID 123292966?
The canonical SMILES for CID 123292966 is Cn1nccc1O[B]O.
What is the InChIKey of CID 123292966?
The InChIKey is UBDQDPCLKDPMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BN2O2/c1-7-4(9-5-8)2-3-6-7/h2-3,8H,1H3.
What are the key properties of CID 123292966?
CID 123292966 has a molecular weight of 124.92 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123292966 is sourced from PubChem (CID 123292966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).