CID 89042397

C13H14BN3O2 — CID 89042397

IUPAC—
SMILES[B]N1CCC[C@H]1c1nc2ccc(C(=O)OC)cc2[nH]1
InChIInChI=1S/C13H14BN3O2/c1-19-13(18)8-4-5-9-10(7-8)16-12(15-9)11-3-2-6-17(11)14/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyZQFIWEOLRBLVLX-NSHDSACASA-N
MW255.09 g/mol
LogP1.57
Rot. Bonds2

About CID 89042397

CID 89042397 (PubChem CID 89042397) has the molecular formula C13H14BN3O2 and a molecular weight of 255.09 g/mol.

Molecular Properties

Compound NameCID 89042397
PubChem CID89042397
Molecular FormulaC13H14BN3O2
Molecular Weight255.09 g/mol
Exact Mass255.12
IUPAC Name—
SMILES[B]N1CCC[C@H]1c1nc2ccc(C(=O)OC)cc2[nH]1
InChIInChI=1S/C13H14BN3O2/c1-19-13(18)8-4-5-9-10(7-8)16-12(15-9)11-3-2-6-17(11)14/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyZQFIWEOLRBLVLX-NSHDSACASA-N
XLogP1.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 89042397?
The IUPAC name of CID 89042397 (CID 89042397) is not available.
What is the SMILES notation for CID 89042397?
The canonical SMILES for CID 89042397 is [B]N1CCC[C@H]1c1nc2ccc(C(=O)OC)cc2[nH]1.
What is the InChIKey of CID 89042397?
The InChIKey is ZQFIWEOLRBLVLX-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BN3O2/c1-19-13(18)8-4-5-9-10(7-8)16-12(15-9)11-3-2-6-17(11)14/h4-5,7,11H,2-3,6H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of CID 89042397?
CID 89042397 has a molecular weight of 255.09 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89042397 is sourced from PubChem (CID 89042397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).