CID 102260964

C17H22BN4 — CID 102260964

IUPAC—
SMILESCC1=CC(C)=[N+]N1[BH-](Cc1ccccc1)n1nc(C)cc1C
InChIInChI=1S/C17H22BN4/c1-13-10-15(3)21(19-13)18(12-17-8-6-5-7-9-17)22-16(4)11-14(2)20-22/h5-11,18H,12H2,1-4H3
InChIKeyZWRXNDYSALVWNU-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.28
Rot. Bonds4

About CID 102260964

CID 102260964 (PubChem CID 102260964) has the molecular formula C17H22BN4 and a molecular weight of 293.20 g/mol.

Molecular Properties

Compound NameCID 102260964
PubChem CID102260964
Molecular FormulaC17H22BN4
Molecular Weight293.20 g/mol
Exact Mass293.19
IUPAC Name—
SMILESCC1=CC(C)=[N+]N1[BH-](Cc1ccccc1)n1nc(C)cc1C
InChIInChI=1S/C17H22BN4/c1-13-10-15(3)21(19-13)18(12-17-8-6-5-7-9-17)22-16(4)11-14(2)20-22/h5-11,18H,12H2,1-4H3
InChIKeyZWRXNDYSALVWNU-UHFFFAOYSA-N
XLogP2.28
TPSA35.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 102260964?
The IUPAC name of CID 102260964 (CID 102260964) is not available.
What is the SMILES notation for CID 102260964?
The canonical SMILES for CID 102260964 is CC1=CC(C)=[N+]N1[BH-](Cc1ccccc1)n1nc(C)cc1C.
What is the InChIKey of CID 102260964?
The InChIKey is ZWRXNDYSALVWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN4/c1-13-10-15(3)21(19-13)18(12-17-8-6-5-7-9-17)22-16(4)11-14(2)20-22/h5-11,18H,12H2,1-4H3.
What are the key properties of CID 102260964?
CID 102260964 has a molecular weight of 293.20 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102260964 is sourced from PubChem (CID 102260964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).