[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate

C19H19N3O7 — CID 9139373

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O7/c1-13-3-2-4-16(11-13)28-10-9-18(24)29-12-17(23)20-21-19(25)14-5-7-15(8-6-14)22(26)27/h2-8,11H,9-10,12H2,1H3,(H,20,23)(H,21,25)
InChIKeyDCIWHQSVBKJQJX-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.68
Rot. Bonds8

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate (PubChem CID 9139373) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
PubChem CID9139373
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O7/c1-13-3-2-4-16(11-13)28-10-9-18(24)29-12-17(23)20-21-19(25)14-5-7-15(8-6-14)22(26)27/h2-8,11H,9-10,12H2,1H3,(H,20,23)(H,21,25)
InChIKeyDCIWHQSVBKJQJX-UHFFFAOYSA-N
XLogP1.68
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.68
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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Related Compounds

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
3-methyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 932571
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 7943194
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 7702979
3-hydroxy-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 24538802
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
4-fluoro-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 4795371
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16958483
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate (CID 9139373) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The InChIKey is DCIWHQSVBKJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-13-3-2-4-16(11-13)28-10-9-18(24)29-12-17(23)20-21-19(25)14-5-7-15(8-6-14)22(26)27/h2-8,11H,9-10,12H2,1H3,(H,20,23)(H,21,25).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate has a molecular weight of 401.38 g/mol, XLogP of 1.68, 8 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] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 9139373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).