CID 172570725

C6H12BNO — CID 172570725

IUPAC—
SMILES[B]N1CCCC(CO)C1
InChIInChI=1S/C6H12BNO/c7-8-3-1-2-6(4-8)5-9/h6,9H,1-5H2
InChIKeyUBTCNAIPPJZMDC-UHFFFAOYSA-N
MW124.98 g/mol
LogP-0.23
Rot. Bonds1

About CID 172570725

CID 172570725 (PubChem CID 172570725) has the molecular formula C6H12BNO and a molecular weight of 124.98 g/mol.

Molecular Properties

Compound NameCID 172570725
PubChem CID172570725
Molecular FormulaC6H12BNO
Molecular Weight124.98 g/mol
Exact Mass125.10
IUPAC Name—
SMILES[B]N1CCCC(CO)C1
InChIInChI=1S/C6H12BNO/c7-8-3-1-2-6(4-8)5-9/h6,9H,1-5H2
InChIKeyUBTCNAIPPJZMDC-UHFFFAOYSA-N
XLogP-0.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.98
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-chloropiperidin-3-yl)methanol
CID 123689444
ethane;(1-methylpiperidin-3-yl)methanol
CID 142013659
[3-(hydroxymethyl)piperidin-1-yl]-λ2-stannane
CID 174736400
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
(1-prop-2-ynylpiperidin-3-yl)methanol
CID 18616526
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
[(3S)-1-ethylpiperidin-3-yl]methanol
CID 26722496
[(3R)-1-(cyclooctylmethyl)piperidin-3-yl]methanol
CID 91565820
[(3S)-1-cycloheptylpiperidin-3-yl]methanol
CID 40515498
[1-(cyclohexylmethyl)piperidin-3-yl]methanol
CID 3488104
[1-(2-ethylbutyl)piperidin-3-yl]methanol
CID 82931010
[(3R)-1-(2-chloroethyl)piperidin-3-yl]methanol
CID 124679316

Frequently Asked Questions

What is the IUPAC name of CID 172570725?
The IUPAC name of CID 172570725 (CID 172570725) is not available.
What is the SMILES notation for CID 172570725?
The canonical SMILES for CID 172570725 is [B]N1CCCC(CO)C1.
What is the InChIKey of CID 172570725?
The InChIKey is UBTCNAIPPJZMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO/c7-8-3-1-2-6(4-8)5-9/h6,9H,1-5H2.
What are the key properties of CID 172570725?
CID 172570725 has a molecular weight of 124.98 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172570725 is sourced from PubChem (CID 172570725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).