CID 174102505

C13H10BNO2 — CID 174102505

IUPAC—
SMILES[B]c1cc(-c2ccc(C(=O)O)cc2)ccc1N
InChIInChI=1S/C13H10BNO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeyKUUSEDXNSDGONE-UHFFFAOYSA-N
MW223.04 g/mol
LogP1.43
Rot. Bonds2

About CID 174102505

CID 174102505 (PubChem CID 174102505) has the molecular formula C13H10BNO2 and a molecular weight of 223.04 g/mol.

Molecular Properties

Compound NameCID 174102505
PubChem CID174102505
Molecular FormulaC13H10BNO2
Molecular Weight223.04 g/mol
Exact Mass223.08
IUPAC Name—
SMILES[B]c1cc(-c2ccc(C(=O)O)cc2)ccc1N
InChIInChI=1S/C13H10BNO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeyKUUSEDXNSDGONE-UHFFFAOYSA-N
XLogP1.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174102505?
The IUPAC name of CID 174102505 (CID 174102505) is not available.
What is the SMILES notation for CID 174102505?
The canonical SMILES for CID 174102505 is [B]c1cc(-c2ccc(C(=O)O)cc2)ccc1N.
What is the InChIKey of CID 174102505?
The InChIKey is KUUSEDXNSDGONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BNO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,15H2,(H,16,17).
What are the key properties of CID 174102505?
CID 174102505 has a molecular weight of 223.04 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102505 is sourced from PubChem (CID 174102505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).