methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate

C17H16N2O6 — CID 7763962

IUPACmethyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H16N2O6/c1-11-7-8-12(19(22)23)9-14(11)18-16(20)10-25-15-6-4-3-5-13(15)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyBGCWPVXXMNZFHC-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate

methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate (PubChem CID 7763962) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
PubChem CID7763962
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H16N2O6/c1-11-7-8-12(19(22)23)9-14(11)18-16(20)10-25-15-6-4-3-5-13(15)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyBGCWPVXXMNZFHC-UHFFFAOYSA-N
XLogP2.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.71
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-(2-acetylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7859185
2-(2-amino-2-oxoethoxy)-N-(2-methyl-5-nitrophenyl)benzamide
CID 34795494
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310147
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 720864
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
2-(3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 926865
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
2-(4-cyano-2-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7252101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate (CID 7763962) is methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
The InChIKey is BGCWPVXXMNZFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11-7-8-12(19(22)23)9-14(11)18-16(20)10-25-15-6-4-3-5-13(15)17(21)24-2/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate?
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7763962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).