CID 145471687

C9H13BN2O — CID 145471687

IUPAC—
SMILES[B]CC1CCC2C(=O)NC(C)=NC12
InChIInChI=1S/C9H13BN2O/c1-5-11-8-6(4-10)2-3-7(8)9(13)12-5/h6-8H,2-4H2,1H3,(H,11,12,13)
InChIKeySMUQYDGEBBULOG-UHFFFAOYSA-N
MW176.03 g/mol
LogP0.52
Rot. Bonds1

About CID 145471687

CID 145471687 (PubChem CID 145471687) has the molecular formula C9H13BN2O and a molecular weight of 176.03 g/mol.

Molecular Properties

Compound NameCID 145471687
PubChem CID145471687
Molecular FormulaC9H13BN2O
Molecular Weight176.03 g/mol
Exact Mass176.11
IUPAC Name—
SMILES[B]CC1CCC2C(=O)NC(C)=NC12
InChIInChI=1S/C9H13BN2O/c1-5-11-8-6(4-10)2-3-7(8)9(13)12-5/h6-8H,2-4H2,1H3,(H,11,12,13)
InChIKeySMUQYDGEBBULOG-UHFFFAOYSA-N
XLogP0.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.03
LogP ≤ 50.52
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 145471687?
The IUPAC name of CID 145471687 (CID 145471687) is not available.
What is the SMILES notation for CID 145471687?
The canonical SMILES for CID 145471687 is [B]CC1CCC2C(=O)NC(C)=NC12.
What is the InChIKey of CID 145471687?
The InChIKey is SMUQYDGEBBULOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O/c1-5-11-8-6(4-10)2-3-7(8)9(13)12-5/h6-8H,2-4H2,1H3,(H,11,12,13).
What are the key properties of CID 145471687?
CID 145471687 has a molecular weight of 176.03 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145471687 is sourced from PubChem (CID 145471687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).