3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one

C17H14N2O3 — CID 135875597

IUPAC3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2cccc(O)c2)c2ccccc12
InChIInChI=1S/C17H14N2O3/c20-12-5-3-4-11(8-12)9-18-10-15-13-6-1-2-7-14(13)16(21)19-17(15)22/h1-8,10,20H,9H2,(H2,19,21,22)/b18-10+
InChIKeyQVUYUALKISODNR-VCHYOVAHSA-N
MW294.31 g/mol
LogP2.56
Rot. Bonds3

About 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875597) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
PubChem CID135875597
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2cccc(O)c2)c2ccccc12
InChIInChI=1S/C17H14N2O3/c20-12-5-3-4-11(8-12)9-18-10-15-13-6-1-2-7-14(13)16(21)19-17(15)22/h1-8,10,20H,9H2,(H2,19,21,22)/b18-10+
InChIKeyQVUYUALKISODNR-VCHYOVAHSA-N
XLogP2.56
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-((dimethylamino)methyl)phenyl)-5-hydroxyisoquinolin-1(2H)-one
CID 9839073
(4Z)-4-{[(3-Hydroxy-4-methoxybenzyl)amino]methylene}isoquinoline-1,3(2H,4H)-dione
CID 135875598
(Z)-6-bromo-4-((3,4-dihydroxybenzylamino)methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875616
4-{[(2-Hydroxy-biphenyl-4-ylmethyl)-amino]-methylene}-6-iodo-4H-isoquinoline-1,3-dione
CID 135875618
(4Z)-4-{[(4-Methyl-3-hydroxybenzyl)amino]methylene}-6-iodoisoquinoline-1,3(2H,4H)-dione
CID 135875621
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
5-Hydroxyisoquinolin-1(4h)-One
CID 66811740
4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-6-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 135863130
4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(2-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one
CID 135863150
4-[(3,4-dihydroxyphenyl)methyliminomethyl]-6-(4-fluorophenyl)-3-hydroxy-2H-isoquinolin-1-one
CID 135863151

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one (CID 135875597) is 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2cccc(O)c2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The InChIKey is QVUYUALKISODNR-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-12-5-3-4-11(8-12)9-18-10-15-13-6-1-2-7-14(13)16(21)19-17(15)22/h1-8,10,20H,9H2,(H2,19,21,22)/b18-10+.
What are the key properties of 3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one has a molecular weight of 294.31 g/mol, XLogP of 2.56, 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-hydroxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).