methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate

C18H18N2O6 — CID 27817613

IUPACmethyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2ccccc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H18N2O6/c1-25-16-8-7-12(9-14(16)18(22)26-2)11-19-17(21)10-13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyNWILMZWGYQTGCS-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.25
Rot. Bonds7

About methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate

methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate (PubChem CID 27817613) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
PubChem CID27817613
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2ccccc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H18N2O6/c1-25-16-8-7-12(9-14(16)18(22)26-2)11-19-17(21)10-13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyNWILMZWGYQTGCS-UHFFFAOYSA-N
XLogP2.25
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.25
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

N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
N-[(2-methoxy-4-pyridinyl)methyl]-2-(2-nitrophenyl)acetamide
CID 18155549
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
N-[(4-aminophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 116649980
methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 51329846
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 62504743
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 32602817

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate (CID 27817613) is methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)Cc2ccccc2[N+](=O)[O-])ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate?
The InChIKey is NWILMZWGYQTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-16-8-7-12(9-14(16)18(22)26-2)11-19-17(21)10-13-5-3-4-6-15(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate?
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate has a molecular weight of 358.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 27817613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).