[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C15H15N3O6 — CID 16958723

IUPAC[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6/c1-2-3-4-8-14(20)24-10-13(19)16-17-15(21)11-6-5-7-12(9-11)18(22)23/h2-9H,10H2,1H3,(H,16,19)(H,17,21)/b3-2+,8-4+
InChIKeyXUMFZQYLKZXARH-CRBCFSCISA-N
MW333.30 g/mol
LogP1.03
Rot. Bonds6

About [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 16958723) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID16958723
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O6/c1-2-3-4-8-14(20)24-10-13(19)16-17-15(21)11-6-5-7-12(9-11)18(22)23/h2-9H,10H2,1H3,(H,16,19)(H,17,21)/b3-2+,8-4+
InChIKeyXUMFZQYLKZXARH-CRBCFSCISA-N
XLogP1.03
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
3-nitro-N'-tetradecanoylbenzohydrazide
CID 54791907
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl]urea
CID 18168702
N'-(3-ethoxypropanoyl)-3-nitrobenzohydrazide
CID 17357857
N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 7434007
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695361
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 16958723) is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is XUMFZQYLKZXARH-CRBCFSCISA-N. The full InChI is InChI=1S/C15H15N3O6/c1-2-3-4-8-14(20)24-10-13(19)16-17-15(21)11-6-5-7-12(9-11)18(22)23/h2-9H,10H2,1H3,(H,16,19)(H,17,21)/b3-2+,8-4+.
What are the key properties of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 333.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 16958723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).