CID 88848968

C17H13BCl3N5O2 — CID 88848968

IUPAC—
SMILES[B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NC)C1
InChIInChI=1S/C17H13BCl3N5O2/c1-22-16(27)9-5-8(19)6-11(21)14(9)24-17(28)12-7-13(18)25-26(12)15-10(20)3-2-4-23-15/h2-6,12H,7H2,1H3,(H,22,27)(H,24,28)
InChIKeyAMINYGJAUJIZHS-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.10
Rot. Bonds4

About CID 88848968

CID 88848968 (PubChem CID 88848968) has the molecular formula C17H13BCl3N5O2 and a molecular weight of 436.50 g/mol.

Molecular Properties

Compound NameCID 88848968
PubChem CID88848968
Molecular FormulaC17H13BCl3N5O2
Molecular Weight436.50 g/mol
Exact Mass435.02
IUPAC Name—
SMILES[B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NC)C1
InChIInChI=1S/C17H13BCl3N5O2/c1-22-16(27)9-5-8(19)6-11(21)14(9)24-17(28)12-7-13(18)25-26(12)15-10(20)3-2-4-23-15/h2-6,12H,7H2,1H3,(H,22,27)(H,24,28)
InChIKeyAMINYGJAUJIZHS-UHFFFAOYSA-N
XLogP3.10
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 88848968?
The IUPAC name of CID 88848968 (CID 88848968) is not available.
What is the SMILES notation for CID 88848968?
The canonical SMILES for CID 88848968 is [B]C1=NN(c2ncccc2Cl)C(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NC)C1.
What is the InChIKey of CID 88848968?
The InChIKey is AMINYGJAUJIZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BCl3N5O2/c1-22-16(27)9-5-8(19)6-11(21)14(9)24-17(28)12-7-13(18)25-26(12)15-10(20)3-2-4-23-15/h2-6,12H,7H2,1H3,(H,22,27)(H,24,28).
What are the key properties of CID 88848968?
CID 88848968 has a molecular weight of 436.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88848968 is sourced from PubChem (CID 88848968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).