CID 153393837

C6H9BNO — CID 153393837

IUPAC—
SMILES[B]=C1NC(=O)CCC1C
InChIInChI=1S/C6H9BNO/c1-4-2-3-5(9)8-6(4)7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyPDPAMRKEUIIRDD-UHFFFAOYSA-N
MW121.96 g/mol
LogP-0.17
Rot. Bonds

About CID 153393837

CID 153393837 (PubChem CID 153393837) has the molecular formula C6H9BNO and a molecular weight of 121.96 g/mol.

Molecular Properties

Compound NameCID 153393837
PubChem CID153393837
Molecular FormulaC6H9BNO
Molecular Weight121.96 g/mol
Exact Mass122.08
IUPAC Name—
SMILES[B]=C1NC(=O)CCC1C
InChIInChI=1S/C6H9BNO/c1-4-2-3-5(9)8-6(4)7/h4H,2-3H2,1H3,(H,8,9)
InChIKeyPDPAMRKEUIIRDD-UHFFFAOYSA-N
XLogP-0.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.96
LogP ≤ 5-0.17
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 153393837?
The IUPAC name of CID 153393837 (CID 153393837) is not available.
What is the SMILES notation for CID 153393837?
The canonical SMILES for CID 153393837 is [B]=C1NC(=O)CCC1C.
What is the InChIKey of CID 153393837?
The InChIKey is PDPAMRKEUIIRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BNO/c1-4-2-3-5(9)8-6(4)7/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of CID 153393837?
CID 153393837 has a molecular weight of 121.96 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153393837 is sourced from PubChem (CID 153393837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).