N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide

C18H14ClIN4O3 — CID 39704558

IUPACN'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(Cl)cc2I)c2ccccc2c1=O
InChIInChI=1S/C18H14ClIN4O3/c1-2-24-18(27)12-6-4-3-5-11(12)15(23-24)17(26)22-21-16(25)13-8-7-10(19)9-14(13)20/h3-9H,2H2,1H3,(H,21,25)(H,22,26)
InChIKeyLIEXDEDXDVRQEA-UHFFFAOYSA-N
MW496.69 g/mol
LogP2.75
Rot. Bonds3

About N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 39704558) has the molecular formula C18H14ClIN4O3 and a molecular weight of 496.69 g/mol. Its IUPAC name is N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID39704558
Molecular FormulaC18H14ClIN4O3
Molecular Weight496.69 g/mol
Exact Mass495.98
IUPAC NameN'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2ccc(Cl)cc2I)c2ccccc2c1=O
InChIInChI=1S/C18H14ClIN4O3/c1-2-24-18(27)12-6-4-3-5-11(12)15(23-24)17(26)22-21-16(25)13-8-7-10(19)9-14(13)20/h3-9H,2H2,1H3,(H,21,25)(H,22,26)
InChIKeyLIEXDEDXDVRQEA-UHFFFAOYSA-N
XLogP2.75
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 52.75
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

N'-[2-(2,4-dichlorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806048
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
N'-(2,5-dichlorophenyl)sulfonyl-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2080680
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806034
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 56530654
N'-(5-chloro-2-hydroxybenzoyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55468035
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55883783
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 39704558) is N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2ccc(Cl)cc2I)c2ccccc2c1=O.
What is the InChIKey of N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is LIEXDEDXDVRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClIN4O3/c1-2-24-18(27)12-6-4-3-5-11(12)15(23-24)17(26)22-21-16(25)13-8-7-10(19)9-14(13)20/h3-9H,2H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 496.69 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 39704558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).