[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate

C15H13N3O7 — CID 24982519

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H13N3O7/c1-9-2-7-12(25-9)15(21)24-8-13(19)16-17-14(20)10-3-5-11(6-4-10)18(22)23/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
InChIKeyCLUTTYTYLVBVML-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.11
Rot. Bonds5

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate (PubChem CID 24982519) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate
PubChem CID24982519
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H13N3O7/c1-9-2-7-12(25-9)15(21)24-8-13(19)16-17-14(20)10-3-5-11(6-4-10)18(22)23/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
InChIKeyCLUTTYTYLVBVML-UHFFFAOYSA-N
XLogP1.11
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate (CID 24982519) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
The InChIKey is CLUTTYTYLVBVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O7/c1-9-2-7-12(25-9)15(21)24-8-13(19)16-17-14(20)10-3-5-11(6-4-10)18(22)23/h2-7H,8H2,1H3,(H,16,19)(H,17,20).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate has a molecular weight of 347.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 24982519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).