CID 159481428

C14H13BO2 — CID 159481428

IUPAC—
SMILESC=CC(=O)OCc1ccc2ccccc2c1.[BH]
InChIInChI=1S/C14H12O2.BH/c1-2-14(15)16-10-11-7-8-12-5-3-4-6-13(12)9-11;/h2-9H,1,10H2;1H
InChIKeyLXAYSNHKNGPJCF-UHFFFAOYSA-N
MW224.07 g/mol
LogP2.42
Rot. Bonds3

About CID 159481428

CID 159481428 (PubChem CID 159481428) has the molecular formula C14H13BO2 and a molecular weight of 224.07 g/mol.

Molecular Properties

Compound NameCID 159481428
PubChem CID159481428
Molecular FormulaC14H13BO2
Molecular Weight224.07 g/mol
Exact Mass224.10
IUPAC Name—
SMILESC=CC(=O)OCc1ccc2ccccc2c1.[BH]
InChIInChI=1S/C14H12O2.BH/c1-2-14(15)16-10-11-7-8-12-5-3-4-6-13(12)9-11;/h2-9H,1,10H2;1H
InChIKeyLXAYSNHKNGPJCF-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate
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CID 91754115
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
dibenzofuran-3-ylmethyl prop-2-enoate
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benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
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Frequently Asked Questions

What is the IUPAC name of CID 159481428?
The IUPAC name of CID 159481428 (CID 159481428) is not available.
What is the SMILES notation for CID 159481428?
The canonical SMILES for CID 159481428 is C=CC(=O)OCc1ccc2ccccc2c1.[BH].
What is the InChIKey of CID 159481428?
The InChIKey is LXAYSNHKNGPJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.BH/c1-2-14(15)16-10-11-7-8-12-5-3-4-6-13(12)9-11;/h2-9H,1,10H2;1H.
What are the key properties of CID 159481428?
CID 159481428 has a molecular weight of 224.07 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159481428 is sourced from PubChem (CID 159481428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).