N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide

C18H11BrN4O4 — CID 39704610

IUPACN'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1cc2cccc(Br)c2o1
InChIInChI=1S/C18H11BrN4O4/c19-12-7-3-4-9-8-13(27-15(9)12)17(25)22-23-18(26)14-10-5-1-2-6-11(10)16(24)21-20-14/h1-8H,(H,21,24)(H,22,25)(H,23,26)
InChIKeyYEZDWSXNPTXVOM-UHFFFAOYSA-N
MW427.21 g/mol
LogP2.51
Rot. Bonds2

About N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide

N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 39704610) has the molecular formula C18H11BrN4O4 and a molecular weight of 427.21 g/mol. Its IUPAC name is N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID39704610
Molecular FormulaC18H11BrN4O4
Molecular Weight427.21 g/mol
Exact Mass426.00
IUPAC NameN'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1cc2cccc(Br)c2o1
InChIInChI=1S/C18H11BrN4O4/c19-12-7-3-4-9-8-13(27-15(9)12)17(25)22-23-18(26)14-10-5-1-2-6-11(10)16(24)21-20-14/h1-8H,(H,21,24)(H,22,25)(H,23,26)
InChIKeyYEZDWSXNPTXVOM-UHFFFAOYSA-N
XLogP2.51
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.21
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide (CID 39704610) is N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1cc2cccc(Br)c2o1.
What is the InChIKey of N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is YEZDWSXNPTXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O4/c19-12-7-3-4-9-8-13(27-15(9)12)17(25)22-23-18(26)14-10-5-1-2-6-11(10)16(24)21-20-14/h1-8H,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 427.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-bromo-1-benzofuran-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 39704610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).