CID 58667028

C9H15BN2O2 — CID 58667028

IUPAC—
SMILES[B]C(=O)N1CCN(C)C[C@@H]1CC(C)=O
InChIInChI=1S/C9H15BN2O2/c1-7(13)5-8-6-11(2)3-4-12(8)9(10)14/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyLVVMHVLGHUZNEN-QMMMGPOBSA-N
MW194.04 g/mol
LogP-0.13
Rot. Bonds2

About CID 58667028

CID 58667028 (PubChem CID 58667028) has the molecular formula C9H15BN2O2 and a molecular weight of 194.04 g/mol.

Molecular Properties

Compound NameCID 58667028
PubChem CID58667028
Molecular FormulaC9H15BN2O2
Molecular Weight194.04 g/mol
Exact Mass194.12
IUPAC Name—
SMILES[B]C(=O)N1CCN(C)C[C@@H]1CC(C)=O
InChIInChI=1S/C9H15BN2O2/c1-7(13)5-8-6-11(2)3-4-12(8)9(10)14/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyLVVMHVLGHUZNEN-QMMMGPOBSA-N
XLogP-0.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.04
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58667028?
The IUPAC name of CID 58667028 (CID 58667028) is not available.
What is the SMILES notation for CID 58667028?
The canonical SMILES for CID 58667028 is [B]C(=O)N1CCN(C)C[C@@H]1CC(C)=O.
What is the InChIKey of CID 58667028?
The InChIKey is LVVMHVLGHUZNEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15BN2O2/c1-7(13)5-8-6-11(2)3-4-12(8)9(10)14/h8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of CID 58667028?
CID 58667028 has a molecular weight of 194.04 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58667028 is sourced from PubChem (CID 58667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).