[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate

C16H13N3O7 — CID 7864340

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-10-6-7-11(18(22)23)8-13(10)17-15(20)9-26-16(21)12-4-2-3-5-14(12)19(24)25/h2-8H,9H2,1H3,(H,17,20)
InChIKeyTZEJEVWOOWCRDR-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.61
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 7864340) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
PubChem CID7864340
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-10-6-7-11(18(22)23)8-13(10)17-15(20)9-26-16(21)12-4-2-3-5-14(12)19(24)25/h2-8H,9H2,1H3,(H,17,20)
InChIKeyTZEJEVWOOWCRDR-UHFFFAOYSA-N
XLogP2.61
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.61
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-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate (CID 7864340) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is TZEJEVWOOWCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-10-6-7-11(18(22)23)8-13(10)17-15(20)9-26-16(21)12-4-2-3-5-14(12)19(24)25/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 359.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 7864340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).