N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide

C17H12ClIN4O3 — CID 60520758

IUPACN'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)c2ccc(Cl)c(I)c2)c2ccccc2c1=O
InChIInChI=1S/C17H12ClIN4O3/c1-23-17(26)11-5-3-2-4-10(11)14(22-23)16(25)21-20-15(24)9-6-7-12(18)13(19)8-9/h2-8H,1H3,(H,20,24)(H,21,25)
InChIKeyZTTFTVJCIAICLS-UHFFFAOYSA-N
MW482.67 g/mol
LogP2.27
Rot. Bonds2

About N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 60520758) has the molecular formula C17H12ClIN4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID60520758
Molecular FormulaC17H12ClIN4O3
Molecular Weight482.67 g/mol
Exact Mass481.96
IUPAC NameN'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)c2ccc(Cl)c(I)c2)c2ccccc2c1=O
InChIInChI=1S/C17H12ClIN4O3/c1-23-17(26)11-5-3-2-4-10(11)14(22-23)16(25)21-20-15(24)9-6-7-12(18)13(19)8-9/h2-8H,1H3,(H,20,24)(H,21,25)
InChIKeyZTTFTVJCIAICLS-UHFFFAOYSA-N
XLogP2.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9394849
3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 26873192
3-methyl-N'-(3-methyl-4-nitrobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 3953032
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 8913570
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
N'-(2,2-dichlorocyclopropanecarbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 24654572
3-methyl-4-oxo-N'-(1H-pyrazole-5-carbonyl)phthalazine-1-carbohydrazide
CID 60520729
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870
N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
4-methyl-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9402137
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309023

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 60520758) is N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide is Cn1nc(C(=O)NNC(=O)c2ccc(Cl)c(I)c2)c2ccccc2c1=O.
What is the InChIKey of N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is ZTTFTVJCIAICLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClIN4O3/c1-23-17(26)11-5-3-2-4-10(11)14(22-23)16(25)21-20-15(24)9-6-7-12(18)13(19)8-9/h2-8H,1H3,(H,20,24)(H,21,25).
What are the key properties of N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 482.67 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-iodobenzoyl)-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 60520758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).