5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide

C19H16ClN3O5 — CID 9278553

IUPAC5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C19H16ClN3O5/c1-28-15-7-6-12(20)9-14(15)18(26)22-21-16(24)10-23-17(25)8-11-4-2-3-5-13(11)19(23)27/h2-7,9H,8,10H2,1H3,(H,21,24)(H,22,26)
InChIKeyQTPFBRAIOMBWOD-UHFFFAOYSA-N
MW401.81 g/mol
LogP1.33
Rot. Bonds4

About 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide

5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide (PubChem CID 9278553) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
PubChem CID9278553
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C19H16ClN3O5/c1-28-15-7-6-12(20)9-14(15)18(26)22-21-16(24)10-23-17(25)8-11-4-2-3-5-13(11)19(23)27/h2-7,9H,8,10H2,1H3,(H,21,24)(H,22,26)
InChIKeyQTPFBRAIOMBWOD-UHFFFAOYSA-N
XLogP1.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.33
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

5-chloro-N'-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 23307150
5-chloro-N'-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 18595746
N'-[2-(2-chlorophenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9321445
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetohydrazide
CID 9322183
5-chloro-2-methoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 2634898
5-chloro-N'-[3-(2-chlorophenyl)propanoyl]-2-methoxybenzohydrazide
CID 36915541
N'-(2-benzylsulfanylacetyl)-5-chloro-2-methoxybenzohydrazide
CID 7784836
5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9472330
(2R)-2-(2,3-dimethylphenoxy)-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]propanehydrazide
CID 9425397
3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide?
The IUPAC name of 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide (CID 9278553) is 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide.
What is the SMILES notation for 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide?
The canonical SMILES for 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide?
The InChIKey is QTPFBRAIOMBWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-28-15-7-6-12(20)9-14(15)18(26)22-21-16(24)10-23-17(25)8-11-4-2-3-5-13(11)19(23)27/h2-7,9H,8,10H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide?
5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide has a molecular weight of 401.81 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide is sourced from PubChem (CID 9278553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).