CID 59984930

C9H17BN2O — CID 59984930

IUPAC—
SMILES[B]C(=O)N[C@H]1CN(CC)C[C@@H]1CC
InChIInChI=1S/C9H17BN2O/c1-3-7-5-12(4-2)6-8(7)11-9(10)13/h7-8H,3-6H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyANMDSKNRLSITSD-YUMQZZPRSA-N
MW180.06 g/mol
LogP0.59
Rot. Bonds3

About CID 59984930

CID 59984930 (PubChem CID 59984930) has the molecular formula C9H17BN2O and a molecular weight of 180.06 g/mol.

Molecular Properties

Compound NameCID 59984930
PubChem CID59984930
Molecular FormulaC9H17BN2O
Molecular Weight180.06 g/mol
Exact Mass180.14
IUPAC Name—
SMILES[B]C(=O)N[C@H]1CN(CC)C[C@@H]1CC
InChIInChI=1S/C9H17BN2O/c1-3-7-5-12(4-2)6-8(7)11-9(10)13/h7-8H,3-6H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyANMDSKNRLSITSD-YUMQZZPRSA-N
XLogP0.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 59984930?
The IUPAC name of CID 59984930 (CID 59984930) is not available.
What is the SMILES notation for CID 59984930?
The canonical SMILES for CID 59984930 is [B]C(=O)N[C@H]1CN(CC)C[C@@H]1CC.
What is the InChIKey of CID 59984930?
The InChIKey is ANMDSKNRLSITSD-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17BN2O/c1-3-7-5-12(4-2)6-8(7)11-9(10)13/h7-8H,3-6H2,1-2H3,(H,11,13)/t7-,8-/m0/s1.
What are the key properties of CID 59984930?
CID 59984930 has a molecular weight of 180.06 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59984930 is sourced from PubChem (CID 59984930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).