propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

C15H18N2O5 — CID 830055

IUPACpropan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCC(=O)NN)cc2c1C(=O)OC(C)C
InChIInChI=1S/C15H18N2O5/c1-8(2)21-15(19)14-9(3)22-12-5-4-10(6-11(12)14)20-7-13(18)17-16/h4-6,8H,7,16H2,1-3H3,(H,17,18)
InChIKeyYAPCREGSEWYEHC-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.68
Rot. Bonds5

About propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate

propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 830055) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID830055
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namepropan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OCC(=O)NN)cc2c1C(=O)OC(C)C
InChIInChI=1S/C15H18N2O5/c1-8(2)21-15(19)14-9(3)22-12-5-4-10(6-11(12)14)20-7-13(18)17-16/h4-6,8H,7,16H2,1-3H3,(H,17,18)
InChIKeyYAPCREGSEWYEHC-UHFFFAOYSA-N
XLogP1.68
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
propan-2-yl 2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
CID 853108
propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 741795
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
CID 800834
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 7013371
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate
CID 91990815
methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2892053
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate (CID 830055) is propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCC(=O)NN)cc2c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is YAPCREGSEWYEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-8(2)21-15(19)14-9(3)22-12-5-4-10(6-11(12)14)20-7-13(18)17-16/h4-6,8H,7,16H2,1-3H3,(H,17,18).
What are the key properties of propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate?
propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 830055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).