CID 87137744

C7H16BN — CID 87137744

IUPAC—
SMILES[B]C(CCC)C(C)CN
InChIInChI=1S/C7H16BN/c1-3-4-7(8)6(2)5-9/h6-7H,3-5,9H2,1-2H3
InChIKeyNYEXFQWNUCKIAZ-UHFFFAOYSA-N
MW125.02 g/mol
LogP1.34
Rot. Bonds4

About CID 87137744

CID 87137744 (PubChem CID 87137744) has the molecular formula C7H16BN and a molecular weight of 125.02 g/mol.

Molecular Properties

Compound NameCID 87137744
PubChem CID87137744
Molecular FormulaC7H16BN
Molecular Weight125.02 g/mol
Exact Mass125.14
IUPAC Name—
SMILES[B]C(CCC)C(C)CN
InChIInChI=1S/C7H16BN/c1-3-4-7(8)6(2)5-9/h6-7H,3-5,9H2,1-2H3
InChIKeyNYEXFQWNUCKIAZ-UHFFFAOYSA-N
XLogP1.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.02
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 87137744?
The IUPAC name of CID 87137744 (CID 87137744) is not available.
What is the SMILES notation for CID 87137744?
The canonical SMILES for CID 87137744 is [B]C(CCC)C(C)CN.
What is the InChIKey of CID 87137744?
The InChIKey is NYEXFQWNUCKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BN/c1-3-4-7(8)6(2)5-9/h6-7H,3-5,9H2,1-2H3.
What are the key properties of CID 87137744?
CID 87137744 has a molecular weight of 125.02 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87137744 is sourced from PubChem (CID 87137744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).