N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide

C16H11BrN4O3 — CID 2571643

IUPACN'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O3/c17-10-7-5-9(6-8-10)14(22)19-21-16(24)13-11-3-1-2-4-12(11)15(23)20-18-13/h1-8H,(H,19,22)(H,20,23)(H,21,24)
InChIKeyARTNICYASWOKNL-UHFFFAOYSA-N
MW387.19 g/mol
LogP1.76
Rot. Bonds2

About N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide

N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 2571643) has the molecular formula C16H11BrN4O3 and a molecular weight of 387.19 g/mol. Its IUPAC name is N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID2571643
Molecular FormulaC16H11BrN4O3
Molecular Weight387.19 g/mol
Exact Mass386.00
IUPAC NameN'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O3/c17-10-7-5-9(6-8-10)14(22)19-21-16(24)13-11-3-1-2-4-12(11)15(23)20-18-13/h1-8H,(H,19,22)(H,20,23)(H,21,24)
InChIKeyARTNICYASWOKNL-UHFFFAOYSA-N
XLogP1.76
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide (CID 2571643) is N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is ARTNICYASWOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O3/c17-10-7-5-9(6-8-10)14(22)19-21-16(24)13-11-3-1-2-4-12(11)15(23)20-18-13/h1-8H,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 387.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromobenzoyl)-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 2571643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).