CID 88583208

C14H13BN2O3 — CID 88583208

IUPAC—
SMILES[B]Nc1ccn(CC(=O)c2ccc(CO)cc2)c(=O)c1
InChIInChI=1S/C14H13BN2O3/c15-16-12-5-6-17(14(20)7-12)8-13(19)11-3-1-10(9-18)2-4-11/h1-7,16,18H,8-9H2
InChIKeyOPANYFAKCHAVCI-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.72
Rot. Bonds5

About CID 88583208

CID 88583208 (PubChem CID 88583208) has the molecular formula C14H13BN2O3 and a molecular weight of 268.08 g/mol.

Molecular Properties

Compound NameCID 88583208
PubChem CID88583208
Molecular FormulaC14H13BN2O3
Molecular Weight268.08 g/mol
Exact Mass268.10
IUPAC Name—
SMILES[B]Nc1ccn(CC(=O)c2ccc(CO)cc2)c(=O)c1
InChIInChI=1S/C14H13BN2O3/c15-16-12-5-6-17(14(20)7-12)8-13(19)11-3-1-10(9-18)2-4-11/h1-7,16,18H,8-9H2
InChIKeyOPANYFAKCHAVCI-UHFFFAOYSA-N
XLogP0.72
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.72
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 88583208?
The IUPAC name of CID 88583208 (CID 88583208) is not available.
What is the SMILES notation for CID 88583208?
The canonical SMILES for CID 88583208 is [B]Nc1ccn(CC(=O)c2ccc(CO)cc2)c(=O)c1.
What is the InChIKey of CID 88583208?
The InChIKey is OPANYFAKCHAVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O3/c15-16-12-5-6-17(14(20)7-12)8-13(19)11-3-1-10(9-18)2-4-11/h1-7,16,18H,8-9H2.
What are the key properties of CID 88583208?
CID 88583208 has a molecular weight of 268.08 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88583208 is sourced from PubChem (CID 88583208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).