CID 88574240

C7H12BN — CID 88574240

IUPAC—
SMILES[B]N1CCC(C)=C(C)C1
InChIInChI=1S/C7H12BN/c1-6-3-4-9(8)5-7(6)2/h3-5H2,1-2H3
InChIKeyVVEWPORZBWSDHA-UHFFFAOYSA-N
MW120.99 g/mol
LogP1.11
Rot. Bonds

About CID 88574240

CID 88574240 (PubChem CID 88574240) has the molecular formula C7H12BN and a molecular weight of 120.99 g/mol.

Molecular Properties

Compound NameCID 88574240
PubChem CID88574240
Molecular FormulaC7H12BN
Molecular Weight120.99 g/mol
Exact Mass121.11
IUPAC Name—
SMILES[B]N1CCC(C)=C(C)C1
InChIInChI=1S/C7H12BN/c1-6-3-4-9(8)5-7(6)2/h3-5H2,1-2H3
InChIKeyVVEWPORZBWSDHA-UHFFFAOYSA-N
XLogP1.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.99
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88574240?
The IUPAC name of CID 88574240 (CID 88574240) is not available.
What is the SMILES notation for CID 88574240?
The canonical SMILES for CID 88574240 is [B]N1CCC(C)=C(C)C1.
What is the InChIKey of CID 88574240?
The InChIKey is VVEWPORZBWSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN/c1-6-3-4-9(8)5-7(6)2/h3-5H2,1-2H3.
What are the key properties of CID 88574240?
CID 88574240 has a molecular weight of 120.99 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88574240 is sourced from PubChem (CID 88574240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).