[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate

C17H15ClN2O6 — CID 7853375

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-11-3-2-4-13(7-11)25-10-17(22)26-9-16(21)19-14-8-12(18)5-6-15(14)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyGQVKNPRYSFFTPJ-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.12
Rot. Bonds7

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate (PubChem CID 7853375) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
PubChem CID7853375
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6/c1-11-3-2-4-13(7-11)25-10-17(22)26-9-16(21)19-14-8-12(18)5-6-15(14)20(23)24/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyGQVKNPRYSFFTPJ-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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'}

Analyze [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803923
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
N-(5-chloro-2-methyl-4-nitrophenyl)-2-(3-methylphenoxy)acetamide
CID 2909827
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate (CID 7853375) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The InChIKey is GQVKNPRYSFFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-11-3-2-4-13(7-11)25-10-17(22)26-9-16(21)19-14-8-12(18)5-6-15(14)20(23)24/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate has a molecular weight of 378.77 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 7853375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).