4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide

C13H14BrN3O3 — CID 63582418

IUPAC4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide
SMILESCc1cc(Br)cc2c1N(CCCC(=O)NN)C(=O)C2=O
InChIInChI=1S/C13H14BrN3O3/c1-7-5-8(14)6-9-11(7)17(13(20)12(9)19)4-2-3-10(18)16-15/h5-6H,2-4,15H2,1H3,(H,16,18)
InChIKeyNUDUNIJZGYRKMO-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.06
Rot. Bonds4

About 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide

4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide (PubChem CID 63582418) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide.

Molecular Properties

Compound Name4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide
PubChem CID63582418
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide
SMILESCc1cc(Br)cc2c1N(CCCC(=O)NN)C(=O)C2=O
InChIInChI=1S/C13H14BrN3O3/c1-7-5-8(14)6-9-11(7)17(13(20)12(9)19)4-2-3-10(18)16-15/h5-6H,2-4,15H2,1H3,(H,16,18)
InChIKeyNUDUNIJZGYRKMO-UHFFFAOYSA-N
XLogP1.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide?
The IUPAC name of 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide (CID 63582418) is 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide.
What is the SMILES notation for 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide?
The canonical SMILES for 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide is Cc1cc(Br)cc2c1N(CCCC(=O)NN)C(=O)C2=O.
What is the InChIKey of 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide?
The InChIKey is NUDUNIJZGYRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-7-5-8(14)6-9-11(7)17(13(20)12(9)19)4-2-3-10(18)16-15/h5-6H,2-4,15H2,1H3,(H,16,18).
What are the key properties of 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide?
4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide has a molecular weight of 340.18 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-7-methyl-2,3-dioxoindol-1-yl)butanehydrazide is sourced from PubChem (CID 63582418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).