3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide

C14H16BrN3O3 — CID 102774867

IUPAC3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
SMILESCC1(C)CC(=O)N(Cc2ccc(C(=O)NN)cc2Br)C1=O
InChIInChI=1S/C14H16BrN3O3/c1-14(2)6-11(19)18(13(14)21)7-9-4-3-8(5-10(9)15)12(20)17-16/h3-5H,6-7,16H2,1-2H3,(H,17,20)
InChIKeyREOCDTLFFZVIRN-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.34
Rot. Bonds3

About 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide

3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide (PubChem CID 102774867) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
PubChem CID102774867
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
SMILESCC1(C)CC(=O)N(Cc2ccc(C(=O)NN)cc2Br)C1=O
InChIInChI=1S/C14H16BrN3O3/c1-14(2)6-11(19)18(13(14)21)7-9-4-3-8(5-10(9)15)12(20)17-16/h3-5H,6-7,16H2,1-2H3,(H,17,20)
InChIKeyREOCDTLFFZVIRN-UHFFFAOYSA-N
XLogP1.34
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzoic acid
CID 102766198
4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide
CID 65301099
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
CID 102774809
3-bromo-4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzohydrazide
CID 102774826
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
1-[(2-amino-4-chlorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65301903
3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
CID 102774778
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
CID 102774702
3-bromo-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzohydrazide
CID 102774742

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide (CID 102774867) is 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide is CC1(C)CC(=O)N(Cc2ccc(C(=O)NN)cc2Br)C1=O.
What is the InChIKey of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide?
The InChIKey is REOCDTLFFZVIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-14(2)6-11(19)18(13(14)21)7-9-4-3-8(5-10(9)15)12(20)17-16/h3-5H,6-7,16H2,1-2H3,(H,17,20).
What are the key properties of 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide?
3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide has a molecular weight of 354.20 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).