3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide

C17H13N3O4 — CID 137098407

IUPAC3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1c(O)[nH]c(=O)c2ccccc12)c1cccc(O)c1
InChIInChI=1S/C17H13N3O4/c21-11-5-3-4-10(8-11)15(22)20-18-9-14-12-6-1-2-7-13(12)16(23)19-17(14)24/h1-9,21H,(H,20,22)(H2,19,23,24)
InChIKeyAASVPIPKYKJVMS-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.70
Rot. Bonds3

About 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide

3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide (PubChem CID 137098407) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide
PubChem CID137098407
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1c(O)[nH]c(=O)c2ccccc12)c1cccc(O)c1
InChIInChI=1S/C17H13N3O4/c21-11-5-3-4-10(8-11)15(22)20-18-9-14-12-6-1-2-7-13(12)16(23)19-17(14)24/h1-9,21H,(H,20,22)(H2,19,23,24)
InChIKeyAASVPIPKYKJVMS-UHFFFAOYSA-N
XLogP1.70
TPSA114.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
3-hydroxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136852030
N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135852734
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
CID 135709405
3-hydroxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135645943
4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 135863161
3-hydroxy-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 6911487
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
3-amino-4-hydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 59091698

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide (CID 137098407) is 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide is O=C(NN=Cc1c(O)[nH]c(=O)c2ccccc12)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide?
The InChIKey is AASVPIPKYKJVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-11-5-3-4-10(8-11)15(22)20-18-9-14-12-6-1-2-7-13(12)16(23)19-17(14)24/h1-9,21H,(H,20,22)(H2,19,23,24).
What are the key properties of 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide?
3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide has a molecular weight of 323.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 137098407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).