CID 174103042

C7H13BN — CID 174103042

IUPAC—
SMILESC=C[B]/C(=N\C)C(C)C
InChIInChI=1S/C7H13BN/c1-5-8-7(9-4)6(2)3/h5-6H,1H2,2-4H3/b9-7-
InChIKeyBQFIDNMRERDFHO-CLFYSBASSA-N
MW122.00 g/mol
LogP1.52
Rot. Bonds3

About CID 174103042

CID 174103042 (PubChem CID 174103042) has the molecular formula C7H13BN and a molecular weight of 122.00 g/mol.

Molecular Properties

Compound NameCID 174103042
PubChem CID174103042
Molecular FormulaC7H13BN
Molecular Weight122.00 g/mol
Exact Mass122.11
IUPAC Name—
SMILESC=C[B]/C(=N\C)C(C)C
InChIInChI=1S/C7H13BN/c1-5-8-7(9-4)6(2)3/h5-6H,1H2,2-4H3/b9-7-
InChIKeyBQFIDNMRERDFHO-CLFYSBASSA-N
XLogP1.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.00
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174103042?
The IUPAC name of CID 174103042 (CID 174103042) is not available.
What is the SMILES notation for CID 174103042?
The canonical SMILES for CID 174103042 is C=C[B]/C(=N\C)C(C)C.
What is the InChIKey of CID 174103042?
The InChIKey is BQFIDNMRERDFHO-CLFYSBASSA-N. The full InChI is InChI=1S/C7H13BN/c1-5-8-7(9-4)6(2)3/h5-6H,1H2,2-4H3/b9-7-.
What are the key properties of CID 174103042?
CID 174103042 has a molecular weight of 122.00 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174103042 is sourced from PubChem (CID 174103042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).