3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one

C17H13NO3 — CID 4197309

IUPAC3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one
SMILESCc1ccccc1/N=C/c1c(O)oc(=O)c2ccccc12
InChIInChI=1S/C17H13NO3/c1-11-6-2-5-9-15(11)18-10-14-12-7-3-4-8-13(12)16(19)21-17(14)20/h2-10,20H,1H3/b18-10+
InChIKeyQGUVDXOVIULTBG-VCHYOVAHSA-N
MW279.29 g/mol
LogP3.56
Rot. Bonds2

About 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one

3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one (PubChem CID 4197309) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one
PubChem CID4197309
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one
SMILESCc1ccccc1/N=C/c1c(O)oc(=O)c2ccccc12
InChIInChI=1S/C17H13NO3/c1-11-6-2-5-9-15(11)18-10-14-12-7-3-4-8-13(12)16(19)21-17(14)20/h2-10,20H,1H3/b18-10+
InChIKeyQGUVDXOVIULTBG-VCHYOVAHSA-N
XLogP3.56
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-difluorophenyl)iminomethyl]-3-hydroxyisochromen-1-one
CID 4560546
3-hydroxy-4-[(4-nitrophenyl)iminomethyl]isochromen-1-one
CID 4868617
3-[(3-fluoro-4-methylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135485045
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
4-hydroxy-3-(naphthalen-1-yliminomethyl)benzo[h]chromen-2-one
CID 135437637
1-(2,6-dimethylphenyl)-N-naphthalen-1-ylmethanimine
CID 71530075
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-6-methylpyran-2-one
CID 135496555
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
CID 135415446
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
6-methyl-3-[(2-methylphenyl)iminomethyl]-1H-indol-2-ol
CID 136996645

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one?
The IUPAC name of 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one (CID 4197309) is 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one.
What is the SMILES notation for 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one?
The canonical SMILES for 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one is Cc1ccccc1/N=C/c1c(O)oc(=O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one?
The InChIKey is QGUVDXOVIULTBG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-6-2-5-9-15(11)18-10-14-12-7-3-4-8-13(12)16(19)21-17(14)20/h2-10,20H,1H3/b18-10+.
What are the key properties of 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one?
3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one has a molecular weight of 279.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylphenyl)iminomethyl]isochromen-1-one is sourced from PubChem (CID 4197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).