CID 160664038

C6H15BNO — CID 160664038

IUPAC—
SMILESCC.CCC(=O)NC.[B]
InChIInChI=1S/C4H9NO.C2H6.B/c1-3-4(6)5-2;1-2;/h3H2,1-2H3,(H,5,6);1-2H3;
InChIKeyCWVQJXDACHTEDN-UHFFFAOYSA-N
MW128.00 g/mol
LogP0.79
Rot. Bonds1

About CID 160664038

CID 160664038 (PubChem CID 160664038) has the molecular formula C6H15BNO and a molecular weight of 128.00 g/mol.

Molecular Properties

Compound NameCID 160664038
PubChem CID160664038
Molecular FormulaC6H15BNO
Molecular Weight128.00 g/mol
Exact Mass128.12
IUPAC Name—
SMILESCC.CCC(=O)NC.[B]
InChIInChI=1S/C4H9NO.C2H6.B/c1-3-4(6)5-2;1-2;/h3H2,1-2H3,(H,5,6);1-2H3;
InChIKeyCWVQJXDACHTEDN-UHFFFAOYSA-N
XLogP0.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.00
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160664038?
The IUPAC name of CID 160664038 (CID 160664038) is not available.
What is the SMILES notation for CID 160664038?
The canonical SMILES for CID 160664038 is CC.CCC(=O)NC.[B].
What is the InChIKey of CID 160664038?
The InChIKey is CWVQJXDACHTEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C2H6.B/c1-3-4(6)5-2;1-2;/h3H2,1-2H3,(H,5,6);1-2H3;.
What are the key properties of CID 160664038?
CID 160664038 has a molecular weight of 128.00 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160664038 is sourced from PubChem (CID 160664038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).