N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide

C19H16ClN3O5 — CID 9321445

IUPACN'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
SMILESO=C(COc1ccccc1Cl)NNC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C19H16ClN3O5/c20-14-7-3-4-8-15(14)28-11-17(25)22-21-16(24)10-23-18(26)9-12-5-1-2-6-13(12)19(23)27/h1-8H,9-11H2,(H,21,24)(H,22,25)
InChIKeyXRPQKQJOSQAULG-UHFFFAOYSA-N
MW401.81 g/mol
LogP1.09
Rot. Bonds5

About N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide

N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide (PubChem CID 9321445) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
PubChem CID9321445
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC NameN'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
SMILESO=C(COc1ccccc1Cl)NNC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C19H16ClN3O5/c20-14-7-3-4-8-15(14)28-11-17(25)22-21-16(24)10-23-18(26)9-12-5-1-2-6-13(12)19(23)27/h1-8H,9-11H2,(H,21,24)(H,22,25)
InChIKeyXRPQKQJOSQAULG-UHFFFAOYSA-N
XLogP1.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9322183
5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 9278553
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
N-(2-chlorophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9032090
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9187295
N'-[2-(2-chlorophenoxy)acetyl]-3-phenylpropanehydrazide
CID 3139333
2-(2-chlorophenoxy)-N-(1,3-dihydroinden-2-ylideneamino)acetamide
CID 4923025
2-(2-chlorophenoxy)-N-hydroxyacetamide
CID 95562486

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
The IUPAC name of N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide (CID 9321445) is N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
The canonical SMILES for N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide is O=C(COc1ccccc1Cl)NNC(=O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
The InChIKey is XRPQKQJOSQAULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c20-14-7-3-4-8-15(14)28-11-17(25)22-21-16(24)10-23-18(26)9-12-5-1-2-6-13(12)19(23)27/h1-8H,9-11H2,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide?
N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide has a molecular weight of 401.81 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide is sourced from PubChem (CID 9321445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).