[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C17H14ClN3O7 — CID 4856781

IUPAC[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NNC(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O7/c1-27-14-6-5-11(8-13(14)21(25)26)17(24)28-9-15(22)19-20-16(23)10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyINLPVUBMYGOPMX-UHFFFAOYSA-N
MW407.77 g/mol
LogP1.87
Rot. Bonds6

About [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 4856781) has the molecular formula C17H14ClN3O7 and a molecular weight of 407.77 g/mol. Its IUPAC name is [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID4856781
Molecular FormulaC17H14ClN3O7
Molecular Weight407.77 g/mol
Exact Mass407.05
IUPAC Name[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NNC(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O7/c1-27-14-6-5-11(8-13(14)21(25)26)17(24)28-9-15(22)19-20-16(23)10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyINLPVUBMYGOPMX-UHFFFAOYSA-N
XLogP1.87
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.77
LogP ≤ 51.87
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'}

Analyze [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290462
N-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 24636081
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562561
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 7864396
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 4856781) is [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NNC(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is INLPVUBMYGOPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O7/c1-27-14-6-5-11(8-13(14)21(25)26)17(24)28-9-15(22)19-20-16(23)10-3-2-4-12(18)7-10/h2-8H,9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 407.77 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 4856781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).