2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid

C11H11BrN2O5 — CID 103604048

IUPAC2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
SMILESCC(=O)NNC(=O)COc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H11BrN2O5/c1-6(15)13-14-10(16)5-19-9-3-2-7(12)4-8(9)11(17)18/h2-4H,5H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyIGXIBNDNIOVOSH-UHFFFAOYSA-N
MW331.12 g/mol
LogP0.69
Rot. Bonds4

About 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid

2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid (PubChem CID 103604048) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
PubChem CID103604048
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
SMILESCC(=O)NNC(=O)COc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H11BrN2O5/c1-6(15)13-14-10(16)5-19-9-3-2-7(12)4-8(9)11(17)18/h2-4H,5H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyIGXIBNDNIOVOSH-UHFFFAOYSA-N
XLogP0.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 60676595
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
5-bromo-N'-[2-(2,4-dibromophenoxy)acetyl]-2-ethoxybenzohydrazide
CID 17353057
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]benzoic acid
CID 107729528
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
5-bromo-2-ethoxy-N'-(2-ethoxyacetyl)benzohydrazide
CID 17140940
2-(4-bromo-2-carbamothioylphenoxy)-N-phenylacetamide
CID 83135884
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid?
The IUPAC name of 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid (CID 103604048) is 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid.
What is the SMILES notation for 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid?
The canonical SMILES for 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid is CC(=O)NNC(=O)COc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid?
The InChIKey is IGXIBNDNIOVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-6(15)13-14-10(16)5-19-9-3-2-7(12)4-8(9)11(17)18/h2-4H,5H2,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid?
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid has a molecular weight of 331.12 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid is sourced from PubChem (CID 103604048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).