CID 22991878

C6H16BNO3 — CID 22991878

IUPAC—
SMILESOCC[NH+](CCO)CCO.[B-]
InChIInChI=1S/C6H15NO3.B/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;/q;-1/p+1
InChIKeyHFZFYTQGPQZGKC-UHFFFAOYSA-O
MW161.01 g/mol
LogP-3.53
Rot. Bonds6

About CID 22991878

CID 22991878 (PubChem CID 22991878) has the molecular formula C6H16BNO3 and a molecular weight of 161.01 g/mol.

Molecular Properties

Compound NameCID 22991878
PubChem CID22991878
Molecular FormulaC6H16BNO3
Molecular Weight161.01 g/mol
Exact Mass161.12
IUPAC Name—
SMILESOCC[NH+](CCO)CCO.[B-]
InChIInChI=1S/C6H15NO3.B/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;/q;-1/p+1
InChIKeyHFZFYTQGPQZGKC-UHFFFAOYSA-O
XLogP-3.53
TPSA65.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.01
LogP ≤ 5-3.53
H-Bond Donors ≤ 54
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 22991878?
The IUPAC name of CID 22991878 (CID 22991878) is not available.
What is the SMILES notation for CID 22991878?
The canonical SMILES for CID 22991878 is OCC[NH+](CCO)CCO.[B-].
What is the InChIKey of CID 22991878?
The InChIKey is HFZFYTQGPQZGKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NO3.B/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;/q;-1/p+1.
What are the key properties of CID 22991878?
CID 22991878 has a molecular weight of 161.01 g/mol, XLogP of -3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22991878 is sourced from PubChem (CID 22991878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).