[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C16H12ClN3O7 — CID 2612383

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O7/c1-9-3-2-4-11(15(9)20(25)26)16(22)27-8-14(21)18-10-5-6-12(17)13(7-10)19(23)24/h2-7H,8H2,1H3,(H,18,21)
InChIKeyJSNFFPAOXYBYCR-UHFFFAOYSA-N
MW393.74 g/mol
LogP3.26
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 2612383) has the molecular formula C16H12ClN3O7 and a molecular weight of 393.74 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID2612383
Molecular FormulaC16H12ClN3O7
Molecular Weight393.74 g/mol
Exact Mass393.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O7/c1-9-3-2-4-11(15(9)20(25)26)16(22)27-8-14(21)18-10-5-6-12(17)13(7-10)19(23)24/h2-7H,8H2,1H3,(H,18,21)
InChIKeyJSNFFPAOXYBYCR-UHFFFAOYSA-N
XLogP3.26
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
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-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 2612383) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is JSNFFPAOXYBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O7/c1-9-3-2-4-11(15(9)20(25)26)16(22)27-8-14(21)18-10-5-6-12(17)13(7-10)19(23)24/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 393.74 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 2612383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).