CID 89221523

C14H20BN3O4 — CID 89221523

IUPAC—
SMILES[B]N(C)CC(=O)OCc1cccnc1N(C)C(=O)OC(C)C
InChIInChI=1S/C14H20BN3O4/c1-10(2)22-14(20)18(4)13-11(6-5-7-16-13)9-21-12(19)8-17(3)15/h5-7,10H,8-9H2,1-4H3
InChIKeyAVWLQDFCZHVJKL-UHFFFAOYSA-N
MW305.14 g/mol
LogP1.12
Rot. Bonds6

About CID 89221523

CID 89221523 (PubChem CID 89221523) has the molecular formula C14H20BN3O4 and a molecular weight of 305.14 g/mol.

Molecular Properties

Compound NameCID 89221523
PubChem CID89221523
Molecular FormulaC14H20BN3O4
Molecular Weight305.14 g/mol
Exact Mass305.15
IUPAC Name—
SMILES[B]N(C)CC(=O)OCc1cccnc1N(C)C(=O)OC(C)C
InChIInChI=1S/C14H20BN3O4/c1-10(2)22-14(20)18(4)13-11(6-5-7-16-13)9-21-12(19)8-17(3)15/h5-7,10H,8-9H2,1-4H3
InChIKeyAVWLQDFCZHVJKL-UHFFFAOYSA-N
XLogP1.12
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 89221523?
The IUPAC name of CID 89221523 (CID 89221523) is not available.
What is the SMILES notation for CID 89221523?
The canonical SMILES for CID 89221523 is [B]N(C)CC(=O)OCc1cccnc1N(C)C(=O)OC(C)C.
What is the InChIKey of CID 89221523?
The InChIKey is AVWLQDFCZHVJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O4/c1-10(2)22-14(20)18(4)13-11(6-5-7-16-13)9-21-12(19)8-17(3)15/h5-7,10H,8-9H2,1-4H3.
What are the key properties of CID 89221523?
CID 89221523 has a molecular weight of 305.14 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89221523 is sourced from PubChem (CID 89221523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).