CID 89230947

C15H14BClN4O — CID 89230947

IUPAC—
SMILES[B]c1cnn2c(NC(C)CO)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C15H14BClN4O/c1-9(8-22)19-14-6-13(10-4-2-3-5-12(10)17)20-15-11(16)7-18-21(14)15/h2-7,9,19,22H,8H2,1H3
InChIKeySIQBWXHJOUQUKJ-UHFFFAOYSA-N
MW312.57 g/mol
LogP1.64
Rot. Bonds4

About CID 89230947

CID 89230947 (PubChem CID 89230947) has the molecular formula C15H14BClN4O and a molecular weight of 312.57 g/mol.

Molecular Properties

Compound NameCID 89230947
PubChem CID89230947
Molecular FormulaC15H14BClN4O
Molecular Weight312.57 g/mol
Exact Mass312.09
IUPAC Name—
SMILES[B]c1cnn2c(NC(C)CO)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C15H14BClN4O/c1-9(8-22)19-14-6-13(10-4-2-3-5-12(10)17)20-15-11(16)7-18-21(14)15/h2-7,9,19,22H,8H2,1H3
InChIKeySIQBWXHJOUQUKJ-UHFFFAOYSA-N
XLogP1.64
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 89055430
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CID 89055429
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CID 89055508
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Frequently Asked Questions

What is the IUPAC name of CID 89230947?
The IUPAC name of CID 89230947 (CID 89230947) is not available.
What is the SMILES notation for CID 89230947?
The canonical SMILES for CID 89230947 is [B]c1cnn2c(NC(C)CO)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89230947?
The InChIKey is SIQBWXHJOUQUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BClN4O/c1-9(8-22)19-14-6-13(10-4-2-3-5-12(10)17)20-15-11(16)7-18-21(14)15/h2-7,9,19,22H,8H2,1H3.
What are the key properties of CID 89230947?
CID 89230947 has a molecular weight of 312.57 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89230947 is sourced from PubChem (CID 89230947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).