CID 174091752

C17H14BNO2 — CID 174091752

IUPAC—
SMILES[B]Cn1c(C(=O)OCc2ccccc2)cc2ccccc21
InChIInChI=1S/C17H14BNO2/c18-12-19-15-9-5-4-8-14(15)10-16(19)17(20)21-11-13-6-2-1-3-7-13/h1-10H,11-12H2
InChIKeyPRMQDJZANOTTDZ-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.12
Rot. Bonds4

About CID 174091752

CID 174091752 (PubChem CID 174091752) has the molecular formula C17H14BNO2 and a molecular weight of 275.12 g/mol.

Molecular Properties

Compound NameCID 174091752
PubChem CID174091752
Molecular FormulaC17H14BNO2
Molecular Weight275.12 g/mol
Exact Mass275.11
IUPAC Name—
SMILES[B]Cn1c(C(=O)OCc2ccccc2)cc2ccccc21
InChIInChI=1S/C17H14BNO2/c18-12-19-15-9-5-4-8-14(15)10-16(19)17(20)21-11-13-6-2-1-3-7-13/h1-10H,11-12H2
InChIKeyPRMQDJZANOTTDZ-UHFFFAOYSA-N
XLogP3.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174091752?
The IUPAC name of CID 174091752 (CID 174091752) is not available.
What is the SMILES notation for CID 174091752?
The canonical SMILES for CID 174091752 is [B]Cn1c(C(=O)OCc2ccccc2)cc2ccccc21.
What is the InChIKey of CID 174091752?
The InChIKey is PRMQDJZANOTTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BNO2/c18-12-19-15-9-5-4-8-14(15)10-16(19)17(20)21-11-13-6-2-1-3-7-13/h1-10H,11-12H2.
What are the key properties of CID 174091752?
CID 174091752 has a molecular weight of 275.12 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174091752 is sourced from PubChem (CID 174091752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).