CID 167368962

C4H8BN2O2 — CID 167368962

IUPAC—
SMILESC/N=C/C(=C\N)O[B]O
InChIInChI=1S/C4H8BN2O2/c1-7-3-4(2-6)9-5-8/h2-3,8H,6H2,1H3/b4-2+,7-3+
InChIKeyYOUZGHGZLLRGDK-JKEDICHKSA-N
MW126.93 g/mol
LogP-0.97
Rot. Bonds3

About CID 167368962

CID 167368962 (PubChem CID 167368962) has the molecular formula C4H8BN2O2 and a molecular weight of 126.93 g/mol.

Molecular Properties

Compound NameCID 167368962
PubChem CID167368962
Molecular FormulaC4H8BN2O2
Molecular Weight126.93 g/mol
Exact Mass127.07
IUPAC Name—
SMILESC/N=C/C(=C\N)O[B]O
InChIInChI=1S/C4H8BN2O2/c1-7-3-4(2-6)9-5-8/h2-3,8H,6H2,1H3/b4-2+,7-3+
InChIKeyYOUZGHGZLLRGDK-JKEDICHKSA-N
XLogP-0.97
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.93
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 167368962 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-amino-3-methyliminoprop-1-en-2-ol
CID 88931037
[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]boronic acid
CID 88939480
(1-Amino-3-methyliminoprop-1-en-2-yl)boronic acid
CID 149128862
CID 156628162
CID 156628162
1-Amino-3-methyliminoprop-1-en-2-ol
CID 163951484
CID 174043642
CID 174043642
CID 176580015
CID 176580015
[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]boronic acid
CID 177118864

Frequently Asked Questions

What is the IUPAC name of CID 167368962?
The IUPAC name of CID 167368962 (CID 167368962) is not available.
What is the SMILES notation for CID 167368962?
The canonical SMILES for CID 167368962 is C/N=C/C(=C\N)O[B]O.
What is the InChIKey of CID 167368962?
The InChIKey is YOUZGHGZLLRGDK-JKEDICHKSA-N. The full InChI is InChI=1S/C4H8BN2O2/c1-7-3-4(2-6)9-5-8/h2-3,8H,6H2,1H3/b4-2+,7-3+.
What are the key properties of CID 167368962?
CID 167368962 has a molecular weight of 126.93 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167368962 is sourced from PubChem (CID 167368962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).