[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate

C16H12ClN3O7 — CID 33348099

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O7/c1-9-3-2-4-12(19(23)24)15(9)16(22)27-8-14(21)18-11-6-5-10(17)7-13(11)20(25)26/h2-7H,8H2,1H3,(H,18,21)
InChIKeyTYRIIWNCFLTACN-UHFFFAOYSA-N
MW393.74 g/mol
LogP3.26
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 33348099) has the molecular formula C16H12ClN3O7 and a molecular weight of 393.74 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID33348099
Molecular FormulaC16H12ClN3O7
Molecular Weight393.74 g/mol
Exact Mass393.04
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O7/c1-9-3-2-4-12(19(23)24)15(9)16(22)27-8-14(21)18-11-6-5-10(17)7-13(11)20(25)26/h2-7H,8H2,1H3,(H,18,21)
InChIKeyTYRIIWNCFLTACN-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-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347999
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850318
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737610
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 33348099) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is TYRIIWNCFLTACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O7/c1-9-3-2-4-12(19(23)24)15(9)16(22)27-8-14(21)18-11-6-5-10(17)7-13(11)20(25)26/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-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-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33348099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).