CID 174727768

C9H21BNO — CID 174727768

IUPAC—
SMILESCCCCCONCC(C)C.[B]
InChIInChI=1S/C9H21NO.B/c1-4-5-6-7-11-10-8-9(2)3;/h9-10H,4-8H2,1-3H3;
InChIKeyMNFZFDZMSDMSLP-UHFFFAOYSA-N
MW170.09 g/mol
LogP1.97
Rot. Bonds7

About CID 174727768

CID 174727768 (PubChem CID 174727768) has the molecular formula C9H21BNO and a molecular weight of 170.09 g/mol.

Molecular Properties

Compound NameCID 174727768
PubChem CID174727768
Molecular FormulaC9H21BNO
Molecular Weight170.09 g/mol
Exact Mass170.17
IUPAC Name—
SMILESCCCCCONCC(C)C.[B]
InChIInChI=1S/C9H21NO.B/c1-4-5-6-7-11-10-8-9(2)3;/h9-10H,4-8H2,1-3H3;
InChIKeyMNFZFDZMSDMSLP-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174727768?
The IUPAC name of CID 174727768 (CID 174727768) is not available.
What is the SMILES notation for CID 174727768?
The canonical SMILES for CID 174727768 is CCCCCONCC(C)C.[B].
What is the InChIKey of CID 174727768?
The InChIKey is MNFZFDZMSDMSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO.B/c1-4-5-6-7-11-10-8-9(2)3;/h9-10H,4-8H2,1-3H3;.
What are the key properties of CID 174727768?
CID 174727768 has a molecular weight of 170.09 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174727768 is sourced from PubChem (CID 174727768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).