4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol

C17H17NO2 — CID 2836302

IUPAC4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol
SMILESOc1ccc(/C=N/CC2OCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+
InChIKeyOOUZVIROZSTRII-WOJGMQOQSA-N
MW267.33 g/mol
LogP3.13
Rot. Bonds3

About 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol

4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol (PubChem CID 2836302) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol
PubChem CID2836302
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol
SMILESOc1ccc(/C=N/CC2OCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+
InChIKeyOOUZVIROZSTRII-WOJGMQOQSA-N
XLogP3.13
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol (CID 2836302) is 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol is Oc1ccc(/C=N/CC2OCCc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol?
The InChIKey is OOUZVIROZSTRII-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+.
What are the key properties of 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol?
4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol has a molecular weight of 267.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-1-ylmethyliminomethyl)phenol is sourced from PubChem (CID 2836302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).