CID 157491242

C6H14BN2O3 — CID 157491242

IUPAC—
SMILESCNC([B]OCCN)C(=O)OC
InChIInChI=1S/C6H14BN2O3/c1-9-5(6(10)11-2)7-12-4-3-8/h5,9H,3-4,8H2,1-2H3
InChIKeyIVEJZSFHAKFVFA-UHFFFAOYSA-N
MW173.00 g/mol
LogP-1.70
Rot. Bonds6

About CID 157491242

CID 157491242 (PubChem CID 157491242) has the molecular formula C6H14BN2O3 and a molecular weight of 173.00 g/mol.

Molecular Properties

Compound NameCID 157491242
PubChem CID157491242
Molecular FormulaC6H14BN2O3
Molecular Weight173.00 g/mol
Exact Mass173.11
IUPAC Name—
SMILESCNC([B]OCCN)C(=O)OC
InChIInChI=1S/C6H14BN2O3/c1-9-5(6(10)11-2)7-12-4-3-8/h5,9H,3-4,8H2,1-2H3
InChIKeyIVEJZSFHAKFVFA-UHFFFAOYSA-N
XLogP-1.70
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.00
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157491242?
The IUPAC name of CID 157491242 (CID 157491242) is not available.
What is the SMILES notation for CID 157491242?
The canonical SMILES for CID 157491242 is CNC([B]OCCN)C(=O)OC.
What is the InChIKey of CID 157491242?
The InChIKey is IVEJZSFHAKFVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BN2O3/c1-9-5(6(10)11-2)7-12-4-3-8/h5,9H,3-4,8H2,1-2H3.
What are the key properties of CID 157491242?
CID 157491242 has a molecular weight of 173.00 g/mol, XLogP of -1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157491242 is sourced from PubChem (CID 157491242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).