2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid

C17H23BrN2O4 — CID 3808941

IUPAC2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O4/c1-3-4-7-12(17(23)24)11(2)10-15(21)19-20-16(22)13-8-5-6-9-14(13)18/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyZIZFFZTXGHFPIE-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.13
Rot. Bonds8

About 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid

2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid (PubChem CID 3808941) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid
PubChem CID3808941
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C17H23BrN2O4/c1-3-4-7-12(17(23)24)11(2)10-15(21)19-20-16(22)13-8-5-6-9-14(13)18/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyZIZFFZTXGHFPIE-UHFFFAOYSA-N
XLogP3.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-oxo-4-(2-phenylhydrazinyl)butan-2-yl]hexanoic acid
CID 3152084
(2S)-5-[2-(2-bromobenzoyl)hydrazinyl]-2-ethyl-5-oxopentanoic acid
CID 7460728
(2R)-5-[2-(2-bromobenzoyl)hydrazinyl]-2-ethyl-5-oxopentanoic acid
CID 7460730
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-methylpentanoate
CID 7848136
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9289290
2-bromo-N'-(4-heptoxybenzoyl)benzohydrazide
CID 4950819
(2S)-5-methyl-2-[(2R)-4-oxo-4-(2-phenylhydrazinyl)butan-2-yl]hexanoic acid
CID 7453083
N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide
CID 1011742
2-bromo-N'-[3-(4-ethylphenyl)propanoyl]benzohydrazide
CID 9399855
sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate
CID 45126639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid?
The IUPAC name of 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid (CID 3808941) is 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid.
What is the SMILES notation for 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid?
The canonical SMILES for 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid is CCCCC(C(=O)O)C(C)CC(=O)NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid?
The InChIKey is ZIZFFZTXGHFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-3-4-7-12(17(23)24)11(2)10-15(21)19-20-16(22)13-8-5-6-9-14(13)18/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid?
2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid has a molecular weight of 399.29 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-bromobenzoyl)hydrazinyl]-4-oxobutan-2-yl]hexanoic acid is sourced from PubChem (CID 3808941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).