CID 89057909

C18H13BBrN5O — CID 89057909

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc[n+]([O-])c3)cc(-c3ccccc3Br)nc12
InChIInChI=1S/C18H13BBrN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2
InChIKeyIFXUHYQOUXNVSS-UHFFFAOYSA-N
MW406.05 g/mol
LogP2.20
Rot. Bonds4

About CID 89057909

CID 89057909 (PubChem CID 89057909) has the molecular formula C18H13BBrN5O and a molecular weight of 406.05 g/mol.

Molecular Properties

Compound NameCID 89057909
PubChem CID89057909
Molecular FormulaC18H13BBrN5O
Molecular Weight406.05 g/mol
Exact Mass405.04
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc[n+]([O-])c3)cc(-c3ccccc3Br)nc12
InChIInChI=1S/C18H13BBrN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2
InChIKeyIFXUHYQOUXNVSS-UHFFFAOYSA-N
XLogP2.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.05
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89057909?
The IUPAC name of CID 89057909 (CID 89057909) is not available.
What is the SMILES notation for CID 89057909?
The canonical SMILES for CID 89057909 is [B]c1cnn2c(NCc3ccc[n+]([O-])c3)cc(-c3ccccc3Br)nc12.
What is the InChIKey of CID 89057909?
The InChIKey is IFXUHYQOUXNVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BBrN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2.
What are the key properties of CID 89057909?
CID 89057909 has a molecular weight of 406.05 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057909 is sourced from PubChem (CID 89057909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).