CID 88870663

C14H19BN2 — CID 88870663

IUPAC—
SMILES[H]/N=C/C([B])(C)CC1C=CC=C(/N=C/C=C\C)C1
InChIInChI=1S/C14H19BN2/c1-3-4-8-17-13-7-5-6-12(9-13)10-14(2,15)11-16/h3-8,11-12,16H,9-10H2,1-2H3/b4-3-,16-11+,17-8+
InChIKeyFATYQBGKJXZVEM-DNKHSTLHSA-N
MW226.13 g/mol
LogP3.48
Rot. Bonds5

About CID 88870663

CID 88870663 (PubChem CID 88870663) has the molecular formula C14H19BN2 and a molecular weight of 226.13 g/mol.

Molecular Properties

Compound NameCID 88870663
PubChem CID88870663
Molecular FormulaC14H19BN2
Molecular Weight226.13 g/mol
Exact Mass226.16
IUPAC Name—
SMILES[H]/N=C/C([B])(C)CC1C=CC=C(/N=C/C=C\C)C1
InChIInChI=1S/C14H19BN2/c1-3-4-8-17-13-7-5-6-12(9-13)10-14(2,15)11-16/h3-8,11-12,16H,9-10H2,1-2H3/b4-3-,16-11+,17-8+
InChIKeyFATYQBGKJXZVEM-DNKHSTLHSA-N
XLogP3.48
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 88870663?
The IUPAC name of CID 88870663 (CID 88870663) is not available.
What is the SMILES notation for CID 88870663?
The canonical SMILES for CID 88870663 is [H]/N=C/C([B])(C)CC1C=CC=C(/N=C/C=C\C)C1.
What is the InChIKey of CID 88870663?
The InChIKey is FATYQBGKJXZVEM-DNKHSTLHSA-N. The full InChI is InChI=1S/C14H19BN2/c1-3-4-8-17-13-7-5-6-12(9-13)10-14(2,15)11-16/h3-8,11-12,16H,9-10H2,1-2H3/b4-3-,16-11+,17-8+.
What are the key properties of CID 88870663?
CID 88870663 has a molecular weight of 226.13 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88870663 is sourced from PubChem (CID 88870663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).