3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid

C12H14N2O5 — CID 60702563

IUPAC3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCC(=O)NNC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H14N2O5/c1-7-3-4-9(12(17)18)5-10(7)19-6-11(16)14-13-8(2)15/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyMFJHASHFWPWVHP-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.24
Rot. Bonds4

About 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid

3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 60702563) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID60702563
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCC(=O)NNC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H14N2O5/c1-7-3-4-9(12(17)18)5-10(7)19-6-11(16)14-13-8(2)15/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyMFJHASHFWPWVHP-UHFFFAOYSA-N
XLogP0.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.24
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

3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 60698853
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
4-tert-butyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 3310075
4-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 60702604
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid (CID 60702563) is 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid is CC(=O)NNC(=O)COc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is MFJHASHFWPWVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-3-4-9(12(17)18)5-10(7)19-6-11(16)14-13-8(2)15/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid?
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 60702563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).