CID 174163302

C3H6BN2O — CID 174163302

IUPAC—
SMILES[H]/N=C/C([B]O)=C\N
InChIInChI=1S/C3H6BN2O/c5-1-3(2-6)4-7/h1-2,5,7H,6H2/b3-2+,5-1+
InChIKeyJLMZVMSQZSCAET-KQRCDPSGSA-N
MW96.91 g/mol
LogP-0.95
Rot. Bonds2

About CID 174163302

CID 174163302 (PubChem CID 174163302) has the molecular formula C3H6BN2O and a molecular weight of 96.91 g/mol.

Molecular Properties

Compound NameCID 174163302
PubChem CID174163302
Molecular FormulaC3H6BN2O
Molecular Weight96.91 g/mol
Exact Mass97.06
IUPAC Name—
SMILES[H]/N=C/C([B]O)=C\N
InChIInChI=1S/C3H6BN2O/c5-1-3(2-6)4-7/h1-2,5,7H,6H2/b3-2+,5-1+
InChIKeyJLMZVMSQZSCAET-KQRCDPSGSA-N
XLogP-0.95
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.91
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-amino-3-iminoprop-1-en-2-yl]boronic acid
CID 89044172
CID 143996492
CID 143996492
(1-Amino-3-phosphanyliminoprop-1-en-2-yl)boronic acid
CID 173990320
CID 174043642
CID 174043642
CID 176580015
CID 176580015

Frequently Asked Questions

What is the IUPAC name of CID 174163302?
The IUPAC name of CID 174163302 (CID 174163302) is not available.
What is the SMILES notation for CID 174163302?
The canonical SMILES for CID 174163302 is [H]/N=C/C([B]O)=C\N.
What is the InChIKey of CID 174163302?
The InChIKey is JLMZVMSQZSCAET-KQRCDPSGSA-N. The full InChI is InChI=1S/C3H6BN2O/c5-1-3(2-6)4-7/h1-2,5,7H,6H2/b3-2+,5-1+.
What are the key properties of CID 174163302?
CID 174163302 has a molecular weight of 96.91 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174163302 is sourced from PubChem (CID 174163302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).