3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H15ClN4O6 — CID 16539176

IUPAC3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H15ClN4O6/c1-30-14-7-6-10(20)8-13(14)17(26)22-21-15(25)9-24-18(27)12-5-3-2-4-11(12)16(23-24)19(28)29/h2-8H,9H2,1H3,(H,21,25)(H,22,26)(H,28,29)
InChIKeyJNUWRKQWEHGBBQ-UHFFFAOYSA-N
MW430.80 g/mol
LogP1.22
Rot. Bonds5

About 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539176) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539176
Molecular FormulaC19H15ClN4O6
Molecular Weight430.80 g/mol
Exact Mass430.07
IUPAC Name3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H15ClN4O6/c1-30-14-7-6-10(20)8-13(14)17(26)22-21-15(25)9-24-18(27)12-5-3-2-4-11(12)16(23-24)19(28)29/h2-8H,9H2,1H3,(H,21,25)(H,22,26)(H,28,29)
InChIKeyJNUWRKQWEHGBBQ-UHFFFAOYSA-N
XLogP1.22
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
N'-(5-chloro-2-methoxybenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874893
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470397
5-chloro-2-methoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 2634898
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 8945828
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
N'-(2-benzylsulfanylacetyl)-5-chloro-2-methoxybenzohydrazide
CID 7784836
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16539176) is 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(Cl)cc1C(=O)NNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is JNUWRKQWEHGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c1-30-14-7-6-10(20)8-13(14)17(26)22-21-15(25)9-24-18(27)12-5-3-2-4-11(12)16(23-24)19(28)29/h2-8H,9H2,1H3,(H,21,25)(H,22,26)(H,28,29).
What are the key properties of 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 430.80 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).