CID 89100742

C14H14BNO — CID 89100742

IUPAC—
SMILES[B]/C(C=C=C)=C/N=C(\C)c1cccc(CO)c1
InChIInChI=1S/C14H14BNO/c1-3-5-14(15)9-16-11(2)13-7-4-6-12(8-13)10-17/h4-9,17H,1,10H2,2H3/b14-9+,16-11+
InChIKeyJAYAJTQHFFUIKH-LQROKNPQSA-N
MW223.08 g/mol
LogP2.34
Rot. Bonds4

About CID 89100742

CID 89100742 (PubChem CID 89100742) has the molecular formula C14H14BNO and a molecular weight of 223.08 g/mol.

Molecular Properties

Compound NameCID 89100742
PubChem CID89100742
Molecular FormulaC14H14BNO
Molecular Weight223.08 g/mol
Exact Mass223.12
IUPAC Name—
SMILES[B]/C(C=C=C)=C/N=C(\C)c1cccc(CO)c1
InChIInChI=1S/C14H14BNO/c1-3-5-14(15)9-16-11(2)13-7-4-6-12(8-13)10-17/h4-9,17H,1,10H2,2H3/b14-9+,16-11+
InChIKeyJAYAJTQHFFUIKH-LQROKNPQSA-N
XLogP2.34
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89100742?
The IUPAC name of CID 89100742 (CID 89100742) is not available.
What is the SMILES notation for CID 89100742?
The canonical SMILES for CID 89100742 is [B]/C(C=C=C)=C/N=C(\C)c1cccc(CO)c1.
What is the InChIKey of CID 89100742?
The InChIKey is JAYAJTQHFFUIKH-LQROKNPQSA-N. The full InChI is InChI=1S/C14H14BNO/c1-3-5-14(15)9-16-11(2)13-7-4-6-12(8-13)10-17/h4-9,17H,1,10H2,2H3/b14-9+,16-11+.
What are the key properties of CID 89100742?
CID 89100742 has a molecular weight of 223.08 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89100742 is sourced from PubChem (CID 89100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).