CID 178166242

C7H10BN — CID 178166242

IUPAC—
SMILES[B]CC(/C=C\C=C)=N\C
InChIInChI=1S/C7H10BN/c1-3-4-5-7(6-8)9-2/h3-5H,1,6H2,2H3/b5-4-,9-7-
InChIKeyASFVCKGOXQEDEU-PHSHQRSZSA-N
MW118.98 g/mol
LogP1.39
Rot. Bonds3

About CID 178166242

CID 178166242 (PubChem CID 178166242) has the molecular formula C7H10BN and a molecular weight of 118.98 g/mol.

Molecular Properties

Compound NameCID 178166242
PubChem CID178166242
Molecular FormulaC7H10BN
Molecular Weight118.98 g/mol
Exact Mass119.09
IUPAC Name—
SMILES[B]CC(/C=C\C=C)=N\C
InChIInChI=1S/C7H10BN/c1-3-4-5-7(6-8)9-2/h3-5H,1,6H2,2H3/b5-4-,9-7-
InChIKeyASFVCKGOXQEDEU-PHSHQRSZSA-N
XLogP1.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.98
LogP ≤ 51.39
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178166242?
The IUPAC name of CID 178166242 (CID 178166242) is not available.
What is the SMILES notation for CID 178166242?
The canonical SMILES for CID 178166242 is [B]CC(/C=C\C=C)=N\C.
What is the InChIKey of CID 178166242?
The InChIKey is ASFVCKGOXQEDEU-PHSHQRSZSA-N. The full InChI is InChI=1S/C7H10BN/c1-3-4-5-7(6-8)9-2/h3-5H,1,6H2,2H3/b5-4-,9-7-.
What are the key properties of CID 178166242?
CID 178166242 has a molecular weight of 118.98 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178166242 is sourced from PubChem (CID 178166242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).