3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide

C13H16BrN3O2 — CID 102774809

IUPAC3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccc(CN2CCCCC2=O)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c14-11-7-9(13(19)16-15)4-5-10(11)8-17-6-2-1-3-12(17)18/h4-5,7H,1-3,6,8,15H2,(H,16,19)
InChIKeyPRPNXDRGZRHJAF-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.57
Rot. Bonds3

About 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide

3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide (PubChem CID 102774809) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
PubChem CID102774809
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccc(CN2CCCCC2=O)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c14-11-7-9(13(19)16-15)4-5-10(11)8-17-6-2-1-3-12(17)18/h4-5,7H,1-3,6,8,15H2,(H,16,19)
InChIKeyPRPNXDRGZRHJAF-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 102774583
5-[(2-oxoazepan-1-yl)methyl]furan-3-carbohydrazide
CID 63577370
5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide
CID 80734427
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
5-[(2-oxoazocan-1-yl)methyl]furan-2-carbohydrazide
CID 55214250
3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
CID 102774778

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide (CID 102774809) is 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide is NNC(=O)c1ccc(CN2CCCCC2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide?
The InChIKey is PRPNXDRGZRHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-11-7-9(13(19)16-15)4-5-10(11)8-17-6-2-1-3-12(17)18/h4-5,7H,1-3,6,8,15H2,(H,16,19).
What are the key properties of 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide?
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide has a molecular weight of 326.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).