CID 140774786

C7H13BNO2 — CID 140774786

IUPAC—
SMILESCC[C@H]1CN([B]C=O)CCO1
InChIInChI=1S/C7H13BNO2/c1-2-7-5-9(8-6-10)3-4-11-7/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyKXNWFGOARCDQRZ-ZETCQYMHSA-N
MW154.00 g/mol
LogP-0.09
Rot. Bonds3

About CID 140774786

CID 140774786 (PubChem CID 140774786) has the molecular formula C7H13BNO2 and a molecular weight of 154.00 g/mol.

Molecular Properties

Compound NameCID 140774786
PubChem CID140774786
Molecular FormulaC7H13BNO2
Molecular Weight154.00 g/mol
Exact Mass154.10
IUPAC Name—
SMILESCC[C@H]1CN([B]C=O)CCO1
InChIInChI=1S/C7H13BNO2/c1-2-7-5-9(8-6-10)3-4-11-7/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyKXNWFGOARCDQRZ-ZETCQYMHSA-N
XLogP-0.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.00
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140774786?
The IUPAC name of CID 140774786 (CID 140774786) is not available.
What is the SMILES notation for CID 140774786?
The canonical SMILES for CID 140774786 is CC[C@H]1CN([B]C=O)CCO1.
What is the InChIKey of CID 140774786?
The InChIKey is KXNWFGOARCDQRZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13BNO2/c1-2-7-5-9(8-6-10)3-4-11-7/h6-7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of CID 140774786?
CID 140774786 has a molecular weight of 154.00 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140774786 is sourced from PubChem (CID 140774786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).