CID 102447003

C18H16NO — CID 102447003

IUPAC—
SMILES[CH2]c1ccc(C(=C)C(=C)c2ccc(CN=O)cc2)cc1
InChIInChI=1S/C18H16NO/c1-13-4-8-17(9-5-13)14(2)15(3)18-10-6-16(7-11-18)12-19-20/h4-11H,1-3,12H2
InChIKeyYZFCSYSBURPJLN-UHFFFAOYSA-N
MW262.33 g/mol
LogP4.86
Rot. Bonds5

About CID 102447003

CID 102447003 (PubChem CID 102447003) has the molecular formula C18H16NO and a molecular weight of 262.33 g/mol.

Molecular Properties

Compound NameCID 102447003
PubChem CID102447003
Molecular FormulaC18H16NO
Molecular Weight262.33 g/mol
Exact Mass262.12
IUPAC Name—
SMILES[CH2]c1ccc(C(=C)C(=C)c2ccc(CN=O)cc2)cc1
InChIInChI=1S/C18H16NO/c1-13-4-8-17(9-5-13)14(2)15(3)18-10-6-16(7-11-18)12-19-20/h4-11H,1-3,12H2
InChIKeyYZFCSYSBURPJLN-UHFFFAOYSA-N
XLogP4.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102447003?
The IUPAC name of CID 102447003 (CID 102447003) is not available.
What is the SMILES notation for CID 102447003?
The canonical SMILES for CID 102447003 is [CH2]c1ccc(C(=C)C(=C)c2ccc(CN=O)cc2)cc1.
What is the InChIKey of CID 102447003?
The InChIKey is YZFCSYSBURPJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO/c1-13-4-8-17(9-5-13)14(2)15(3)18-10-6-16(7-11-18)12-19-20/h4-11H,1-3,12H2.
What are the key properties of CID 102447003?
CID 102447003 has a molecular weight of 262.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102447003 is sourced from PubChem (CID 102447003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).