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

C17H14ClN3O6 — CID 2564378

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O6/c1-10-13(3-2-4-14(10)21(25)26)17(24)27-9-15(22)19-20-16(23)11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyKVEVREAPPSKHCI-UHFFFAOYSA-N
MW391.77 g/mol
LogP2.17
Rot. Bonds5

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

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564378) has the molecular formula C17H14ClN3O6 and a molecular weight of 391.77 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564378
Molecular FormulaC17H14ClN3O6
Molecular Weight391.77 g/mol
Exact Mass391.06
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O6/c1-10-13(3-2-4-14(10)21(25)26)17(24)27-9-15(22)19-20-16(23)11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,19,22)(H,20,23)
InChIKeyKVEVREAPPSKHCI-UHFFFAOYSA-N
XLogP2.17
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxybenzoate
CID 2640368
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 7864396
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564378) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is KVEVREAPPSKHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6/c1-10-13(3-2-4-14(10)21(25)26)17(24)27-9-15(22)19-20-16(23)11-5-7-12(18)8-6-11/h2-8H,9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 391.77 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).