CID 145499314

C14H16BNO4 — CID 145499314

IUPAC—
SMILES[B]NC(Cc1ccc(C(=O)OC)cc1)(C(C)=O)C(C)=O
InChIInChI=1S/C14H16BNO4/c1-9(17)14(16-15,10(2)18)8-11-4-6-12(7-5-11)13(19)20-3/h4-7,16H,8H2,1-3H3
InChIKeyGNGIWEHDTCHEJM-UHFFFAOYSA-N
MW273.10 g/mol
LogP0.61
Rot. Bonds6

About CID 145499314

CID 145499314 (PubChem CID 145499314) has the molecular formula C14H16BNO4 and a molecular weight of 273.10 g/mol.

Molecular Properties

Compound NameCID 145499314
PubChem CID145499314
Molecular FormulaC14H16BNO4
Molecular Weight273.10 g/mol
Exact Mass273.12
IUPAC Name—
SMILES[B]NC(Cc1ccc(C(=O)OC)cc1)(C(C)=O)C(C)=O
InChIInChI=1S/C14H16BNO4/c1-9(17)14(16-15,10(2)18)8-11-4-6-12(7-5-11)13(19)20-3/h4-7,16H,8H2,1-3H3
InChIKeyGNGIWEHDTCHEJM-UHFFFAOYSA-N
XLogP0.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 145499312
CID 145499312
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methyl 4-[4-(4-propylphenyl)phenyl]benzoate
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methyl 4-(aminomethyl)benzoate;molecular hydrogen
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Frequently Asked Questions

What is the IUPAC name of CID 145499314?
The IUPAC name of CID 145499314 (CID 145499314) is not available.
What is the SMILES notation for CID 145499314?
The canonical SMILES for CID 145499314 is [B]NC(Cc1ccc(C(=O)OC)cc1)(C(C)=O)C(C)=O.
What is the InChIKey of CID 145499314?
The InChIKey is GNGIWEHDTCHEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4/c1-9(17)14(16-15,10(2)18)8-11-4-6-12(7-5-11)13(19)20-3/h4-7,16H,8H2,1-3H3.
What are the key properties of CID 145499314?
CID 145499314 has a molecular weight of 273.10 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145499314 is sourced from PubChem (CID 145499314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).