CID 156628162

C3H6BN2O2 — CID 156628162

IUPAC—
SMILES[H]/N=C/C(=C\N)O[B]O
InChIInChI=1S/C3H6BN2O2/c5-1-3(2-6)8-4-7/h1-2,5,7H,6H2/b3-2+,5-1+
InChIKeyJBMZKINEXUXHNB-KQRCDPSGSA-N
MW112.90 g/mol
LogP-1.02
Rot. Bonds3

About CID 156628162

CID 156628162 (PubChem CID 156628162) has the molecular formula C3H6BN2O2 and a molecular weight of 112.90 g/mol.

Molecular Properties

Compound NameCID 156628162
PubChem CID156628162
Molecular FormulaC3H6BN2O2
Molecular Weight112.90 g/mol
Exact Mass113.05
IUPAC Name—
SMILES[H]/N=C/C(=C\N)O[B]O
InChIInChI=1S/C3H6BN2O2/c5-1-3(2-6)8-4-7/h1-2,5,7H,6H2/b3-2+,5-1+
InChIKeyJBMZKINEXUXHNB-KQRCDPSGSA-N
XLogP-1.02
TPSA79.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.90
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 156628162?
The IUPAC name of CID 156628162 (CID 156628162) is not available.
What is the SMILES notation for CID 156628162?
The canonical SMILES for CID 156628162 is [H]/N=C/C(=C\N)O[B]O.
What is the InChIKey of CID 156628162?
The InChIKey is JBMZKINEXUXHNB-KQRCDPSGSA-N. The full InChI is InChI=1S/C3H6BN2O2/c5-1-3(2-6)8-4-7/h1-2,5,7H,6H2/b3-2+,5-1+.
What are the key properties of CID 156628162?
CID 156628162 has a molecular weight of 112.90 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156628162 is sourced from PubChem (CID 156628162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).