[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate

C17H15ClN2O6 — CID 40661980

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
SMILESCOc1ccccc1CC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-25-15-5-3-2-4-11(15)8-17(22)26-10-16(21)19-12-6-7-13(18)14(9-12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyZZCCYAFCKUIHPC-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.98
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate (PubChem CID 40661980) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
PubChem CID40661980
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
SMILESCOc1ccccc1CC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-25-15-5-3-2-4-11(15)8-17(22)26-10-16(21)19-12-6-7-13(18)14(9-12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyZZCCYAFCKUIHPC-UHFFFAOYSA-N
XLogP2.98
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N-(4-fluoro-3-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3377488
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
N-(4-chloro-3-nitrophenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237257
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate (CID 40661980) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate is COc1ccccc1CC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate?
The InChIKey is ZZCCYAFCKUIHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-25-15-5-3-2-4-11(15)8-17(22)26-10-16(21)19-12-6-7-13(18)14(9-12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate has a molecular weight of 378.77 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 40661980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).