CID 89218875

C18H15BN2O5 — CID 89218875

IUPAC—
SMILES[B]c1cccc([N+](=O)[O-])c1CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H15BN2O5/c19-15-7-4-8-16(21(24)25)14(15)10-17(22)20-13(11-26-18(20)23)9-12-5-2-1-3-6-12/h1-8,13H,9-11H2/t13-/m0/s1
InChIKeyDWUSCAPITZHYFC-ZDUSSCGKSA-N
MW350.14 g/mol
LogP1.52
Rot. Bonds5

About CID 89218875

CID 89218875 (PubChem CID 89218875) has the molecular formula C18H15BN2O5 and a molecular weight of 350.14 g/mol.

Molecular Properties

Compound NameCID 89218875
PubChem CID89218875
Molecular FormulaC18H15BN2O5
Molecular Weight350.14 g/mol
Exact Mass350.11
IUPAC Name—
SMILES[B]c1cccc([N+](=O)[O-])c1CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H15BN2O5/c19-15-7-4-8-16(21(24)25)14(15)10-17(22)20-13(11-26-18(20)23)9-12-5-2-1-3-6-12/h1-8,13H,9-11H2/t13-/m0/s1
InChIKeyDWUSCAPITZHYFC-ZDUSSCGKSA-N
XLogP1.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89218875?
The IUPAC name of CID 89218875 (CID 89218875) is not available.
What is the SMILES notation for CID 89218875?
The canonical SMILES for CID 89218875 is [B]c1cccc([N+](=O)[O-])c1CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of CID 89218875?
The InChIKey is DWUSCAPITZHYFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15BN2O5/c19-15-7-4-8-16(21(24)25)14(15)10-17(22)20-13(11-26-18(20)23)9-12-5-2-1-3-6-12/h1-8,13H,9-11H2/t13-/m0/s1.
What are the key properties of CID 89218875?
CID 89218875 has a molecular weight of 350.14 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89218875 is sourced from PubChem (CID 89218875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).