CID 169127218

C16H11B6ClN2O4 — CID 169127218

IUPAC—
SMILES[B]C([B])([B])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C)C([B])([B])[B]
InChIInChI=1S/C16H11B6ClN2O4/c1-7-6-28-12-9-4-8(23)2-3-10(9)29-13(12)14(27)24(7)5-11(26)25(15(17,18)19)16(20,21)22/h2-4,7H,5-6H2,1H3
InChIKeyAUJRNZCWMFZVEL-UHFFFAOYSA-N
MW395.60 g/mol
LogP-0.63
Rot. Bonds4

About CID 169127218

CID 169127218 (PubChem CID 169127218) has the molecular formula C16H11B6ClN2O4 and a molecular weight of 395.60 g/mol.

Molecular Properties

Compound NameCID 169127218
PubChem CID169127218
Molecular FormulaC16H11B6ClN2O4
Molecular Weight395.60 g/mol
Exact Mass396.10
IUPAC Name—
SMILES[B]C([B])([B])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C)C([B])([B])[B]
InChIInChI=1S/C16H11B6ClN2O4/c1-7-6-28-12-9-4-8(23)2-3-10(9)29-13(12)14(27)24(7)5-11(26)25(15(17,18)19)16(20,21)22/h2-4,7H,5-6H2,1H3
InChIKeyAUJRNZCWMFZVEL-UHFFFAOYSA-N
XLogP-0.63
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 5-0.63
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 169127218?
The IUPAC name of CID 169127218 (CID 169127218) is not available.
What is the SMILES notation for CID 169127218?
The canonical SMILES for CID 169127218 is [B]C([B])([B])N(C(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C)C([B])([B])[B].
What is the InChIKey of CID 169127218?
The InChIKey is AUJRNZCWMFZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11B6ClN2O4/c1-7-6-28-12-9-4-8(23)2-3-10(9)29-13(12)14(27)24(7)5-11(26)25(15(17,18)19)16(20,21)22/h2-4,7H,5-6H2,1H3.
What are the key properties of CID 169127218?
CID 169127218 has a molecular weight of 395.60 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169127218 is sourced from PubChem (CID 169127218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).