methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate

C11H12N2O5 — CID 3422808

IUPACmethyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-7-3-4-8(5-9(7)13(16)17)11(15)12-6-10(14)18-2/h3-5H,6H2,1-2H3,(H,12,15)
InChIKeyZLQWEZWOARPKDB-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.81
Rot. Bonds4

About methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate

methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate (PubChem CID 3422808) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
PubChem CID3422808
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-7-3-4-8(5-9(7)13(16)17)11(15)12-6-10(14)18-2/h3-5H,6H2,1-2H3,(H,12,15)
InChIKeyZLQWEZWOARPKDB-UHFFFAOYSA-N
XLogP0.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 51256415
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate (CID 3422808) is methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate is COC(=O)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate?
The InChIKey is ZLQWEZWOARPKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7-3-4-8(5-9(7)13(16)17)11(15)12-6-10(14)18-2/h3-5H,6H2,1-2H3,(H,12,15).
What are the key properties of methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate?
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate has a molecular weight of 252.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 3422808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).