[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C19H15ClN4O5 — CID 7251360

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O5/c20-12-7-5-11(6-8-12)18(27)23-22-16(25)10-29-17(26)9-15-13-3-1-2-4-14(13)19(28)24-21-15/h1-8H,9-10H2,(H,22,25)(H,23,27)(H,24,28)
InChIKeyZAJVIVJGPNFWFN-UHFFFAOYSA-N
MW414.81 g/mol
LogP1.12
Rot. Bonds5

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251360) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251360
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O5/c20-12-7-5-11(6-8-12)18(27)23-22-16(25)10-29-17(26)9-15-13-3-1-2-4-14(13)19(28)24-21-15/h1-8H,9-10H2,(H,22,25)(H,23,27)(H,24,28)
InChIKeyZAJVIVJGPNFWFN-UHFFFAOYSA-N
XLogP1.12
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251360) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is ZAJVIVJGPNFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c20-12-7-5-11(6-8-12)18(27)23-22-16(25)10-29-17(26)9-15-13-3-1-2-4-14(13)19(28)24-21-15/h1-8H,9-10H2,(H,22,25)(H,23,27)(H,24,28).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 414.81 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).