3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one

C18H15IN2O3 — CID 135875621

IUPAC3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESCc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C18H15IN2O3/c1-10-2-3-11(6-16(10)22)8-20-9-15-14-7-12(19)4-5-13(14)17(23)21-18(15)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+
InChIKeyVHBHIENHYLRDFN-AWQFTUOYSA-N
MW434.23 g/mol
LogP3.47
Rot. Bonds3

About 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (PubChem CID 135875621) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
PubChem CID135875621
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESCc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O
InChIInChI=1S/C18H15IN2O3/c1-10-2-3-11(6-16(10)22)8-20-9-15-14-7-12(19)4-5-13(14)17(23)21-18(15)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+
InChIKeyVHBHIENHYLRDFN-AWQFTUOYSA-N
XLogP3.47
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-((dimethylamino)methyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one
CID 9839073
(4Z)-4-{[(3-Hydroxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875597
4-{[(2-Hydroxy-biphenyl-4-ylmethyl)-amino]-methylene}-6-iodo-4H-isoquinoline-1,3-dione
CID 135875618
4-[(3,4-Dihydroxy-benzylamino)-methylene]-4H-isoquinoline-1,3-dione
CID 135875595
(4Z)-4-{[(4-Hydroxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875596
4-{[2-(3,4-Dihydroxy-phenyl)-ethylamino]-methylene}-4H-isoquinoline-1,3-dione
CID 135875599
4-{[(4'-Fluoro-2-hydroxy-biphenyl-4-ylmethyl)-amino]-methylene}-6-iodo-4H-isoquinoline-1,3-dione
CID 136029582
Benzamide;2-methanimidoyl-3,5-bis(trifluoromethyl)phenol
CID 144029062
Benzamide;2-methanimidoyl-3-(trifluoromethyl)phenol
CID 144029094
4-([1,1'-Biphenyl]-4-yl)-5-hydroxyisoquinolin-1(2H)-one
CID 9861595
4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)-N-methylbenzamide
CID 9971669
5-Hydroxy-4-(m-tolyl)isoquinolin-1(2H)-one
CID 9992345

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (CID 135875621) is 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is Cc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(I)cc23)cc1O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The InChIKey is VHBHIENHYLRDFN-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15IN2O3/c1-10-2-3-11(6-16(10)22)8-20-9-15-14-7-12(19)4-5-13(14)17(23)21-18(15)24/h2-7,9,22H,8H2,1H3,(H2,21,23,24)/b20-9+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one has a molecular weight of 434.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135875621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).