5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol

C17H17NO3 — CID 911185

IUPAC5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=N/C[C@H]2OCCc3ccccc32)c1
InChIInChI=1S/C17H17NO3/c19-14-7-12(8-15(20)9-14)10-18-11-17-16-4-2-1-3-13(16)5-6-21-17/h1-4,7-10,17,19-20H,5-6,11H2/b18-10+/t17-/m1/s1
InChIKeyWQYFSISKCGGDKA-HJSBDDGSSA-N
MW283.33 g/mol
LogP2.83
Rot. Bonds3

About 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol

5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol (PubChem CID 911185) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
PubChem CID911185
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=N/C[C@H]2OCCc3ccccc32)c1
InChIInChI=1S/C17H17NO3/c19-14-7-12(8-15(20)9-14)10-18-11-17-16-4-2-1-3-13(16)5-6-21-17/h1-4,7-10,17,19-20H,5-6,11H2/b18-10+/t17-/m1/s1
InChIKeyWQYFSISKCGGDKA-HJSBDDGSSA-N
XLogP2.83
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
CID 755342
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
CID 3119442
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
CID 785961
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
CID 790021
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2,4-dimethoxyphenyl)methanimine
CID 739195
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
CID 64854914
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115809561
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
1-(3,4-dihydro-1H-isochromen-1-ylmethoxymethyl)cyclohexan-1-amine
CID 64574632

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol?
The IUPAC name of 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol (CID 911185) is 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol?
The canonical SMILES for 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol is Oc1cc(O)cc(/C=N/C[C@H]2OCCc3ccccc32)c1.
What is the InChIKey of 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol?
The InChIKey is WQYFSISKCGGDKA-HJSBDDGSSA-N. The full InChI is InChI=1S/C17H17NO3/c19-14-7-12(8-15(20)9-14)10-18-11-17-16-4-2-1-3-13(16)5-6-21-17/h1-4,7-10,17,19-20H,5-6,11H2/b18-10+/t17-/m1/s1.
What are the key properties of 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol?
5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol has a molecular weight of 283.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol is sourced from PubChem (CID 911185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).