CID 89339560

C12H9BClN3O — CID 89339560

IUPAC—
SMILES[B]c1ccc(NC(=O)c2cc(Cl)ccc2N)nc1
InChIInChI=1S/C12H9BClN3O/c13-7-1-4-11(16-6-7)17-12(18)9-5-8(14)2-3-10(9)15/h1-6H,15H2,(H,16,17,18)
InChIKeyUVYDNAQFPNWQLQ-UHFFFAOYSA-N
MW257.49 g/mol
LogP1.36
Rot. Bonds2

About CID 89339560

CID 89339560 (PubChem CID 89339560) has the molecular formula C12H9BClN3O and a molecular weight of 257.49 g/mol.

Molecular Properties

Compound NameCID 89339560
PubChem CID89339560
Molecular FormulaC12H9BClN3O
Molecular Weight257.49 g/mol
Exact Mass257.05
IUPAC Name—
SMILES[B]c1ccc(NC(=O)c2cc(Cl)ccc2N)nc1
InChIInChI=1S/C12H9BClN3O/c13-7-1-4-11(16-6-7)17-12(18)9-5-8(14)2-3-10(9)15/h1-6H,15H2,(H,16,17,18)
InChIKeyUVYDNAQFPNWQLQ-UHFFFAOYSA-N
XLogP1.36
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4,5-dichloro-1-N,2-N-bis(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
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2-amino-N-(2-carbamoyl-4-chlorophenyl)-5-chlorobenzamide
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6-[(2,5-dichlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 22099748
2-amino-N-(4-chloro-2-pyridinyl)-5-fluorobenzamide
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2-amino-5-chloro-N-(4-fluorophenyl)benzamide
CID 6481536

Frequently Asked Questions

What is the IUPAC name of CID 89339560?
The IUPAC name of CID 89339560 (CID 89339560) is not available.
What is the SMILES notation for CID 89339560?
The canonical SMILES for CID 89339560 is [B]c1ccc(NC(=O)c2cc(Cl)ccc2N)nc1.
What is the InChIKey of CID 89339560?
The InChIKey is UVYDNAQFPNWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BClN3O/c13-7-1-4-11(16-6-7)17-12(18)9-5-8(14)2-3-10(9)15/h1-6H,15H2,(H,16,17,18).
What are the key properties of CID 89339560?
CID 89339560 has a molecular weight of 257.49 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89339560 is sourced from PubChem (CID 89339560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).