CID 161144645

C6H12BN2OW — CID 161144645

IUPAC—
SMILES[B].[CH2-]CN(C[CH2-])C(=O)NC.[W+2]
InChIInChI=1S/C6H12N2O.B.W/c1-4-8(5-2)6(9)7-3;;/h1-2,4-5H2,3H3,(H,7,9);;/q-2;;+2
InChIKeyVWDJIPWNTNPGOY-UHFFFAOYSA-N
MW322.83 g/mol
LogP-0.09
Rot. Bonds2

About CID 161144645

CID 161144645 (PubChem CID 161144645) has the molecular formula C6H12BN2OW and a molecular weight of 322.83 g/mol.

Molecular Properties

Compound NameCID 161144645
PubChem CID161144645
Molecular FormulaC6H12BN2OW
Molecular Weight322.83 g/mol
Exact Mass323.06
IUPAC Name—
SMILES[B].[CH2-]CN(C[CH2-])C(=O)NC.[W+2]
InChIInChI=1S/C6H12N2O.B.W/c1-4-8(5-2)6(9)7-3;;/h1-2,4-5H2,3H3,(H,7,9);;/q-2;;+2
InChIKeyVWDJIPWNTNPGOY-UHFFFAOYSA-N
XLogP-0.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161144645?
The IUPAC name of CID 161144645 (CID 161144645) is not available.
What is the SMILES notation for CID 161144645?
The canonical SMILES for CID 161144645 is [B].[CH2-]CN(C[CH2-])C(=O)NC.[W+2].
What is the InChIKey of CID 161144645?
The InChIKey is VWDJIPWNTNPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.B.W/c1-4-8(5-2)6(9)7-3;;/h1-2,4-5H2,3H3,(H,7,9);;/q-2;;+2.
What are the key properties of CID 161144645?
CID 161144645 has a molecular weight of 322.83 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161144645 is sourced from PubChem (CID 161144645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).