[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H14N4O6 — CID 4665570

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O6/c1-18-8-2-3-12(18)15(22)25-9-13(20)16-17-14(21)10-4-6-11(7-5-10)19(23)24/h2-8H,9H2,1H3,(H,16,20)(H,17,21)
InChIKeyZGVSDOGFPBYPCL-UHFFFAOYSA-N
MW346.30 g/mol
LogP0.55
Rot. Bonds5

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4665570) has the molecular formula C15H14N4O6 and a molecular weight of 346.30 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4665570
Molecular FormulaC15H14N4O6
Molecular Weight346.30 g/mol
Exact Mass346.09
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N4O6/c1-18-8-2-3-12(18)15(22)25-9-13(20)16-17-14(21)10-4-6-11(7-5-10)19(23)24/h2-8H,9H2,1H3,(H,16,20)(H,17,21)
InChIKeyZGVSDOGFPBYPCL-UHFFFAOYSA-N
XLogP0.55
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 50.55
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] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4665570) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is ZGVSDOGFPBYPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O6/c1-18-8-2-3-12(18)15(22)25-9-13(20)16-17-14(21)10-4-6-11(7-5-10)19(23)24/h2-8H,9H2,1H3,(H,16,20)(H,17,21).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 346.30 g/mol, XLogP of 0.55, 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] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4665570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).