[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C18H15ClN4O8 — CID 29335277

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O8/c1-10-3-2-4-13(22(27)28)17(10)21-15(24)9-31-16(25)8-20-18(26)11-5-6-12(19)14(7-11)23(29)30/h2-7H,8-9H2,1H3,(H,20,26)(H,21,24)
InChIKeyJRZSJZMWTMXBEW-UHFFFAOYSA-N
MW450.79 g/mol
LogP2.38
Rot. Bonds8

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 29335277) has the molecular formula C18H15ClN4O8 and a molecular weight of 450.79 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID29335277
Molecular FormulaC18H15ClN4O8
Molecular Weight450.79 g/mol
Exact Mass450.06
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O8/c1-10-3-2-4-13(22(27)28)17(10)21-15(24)9-31-16(25)8-20-18(26)11-5-6-12(19)14(7-11)23(29)30/h2-7H,8-9H2,1H3,(H,20,26)(H,21,24)
InChIKeyJRZSJZMWTMXBEW-UHFFFAOYSA-N
XLogP2.38
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.79
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 27013135
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 29335277) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is JRZSJZMWTMXBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O8/c1-10-3-2-4-13(22(27)28)17(10)21-15(24)9-31-16(25)8-20-18(26)11-5-6-12(19)14(7-11)23(29)30/h2-7H,8-9H2,1H3,(H,20,26)(H,21,24).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 450.79 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 29335277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).