methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene

C12H16N2O5 — CID 142273751

IUPACmethyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
SMILESCOC(=O)CNC(C)=O.Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO2.C5H9NO3/c1-6-2-4-7(5-3-6)8(9)10;1-4(7)6-3-5(8)9-2/h2-5H,1H3;3H2,1-2H3,(H,6,7)
InChIKeyYNHPSYHNFUBYTD-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene

methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene (PubChem CID 142273751) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene.

Molecular Properties

Compound Namemethyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
PubChem CID142273751
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
SMILESCOC(=O)CNC(C)=O.Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO2.C5H9NO3/c1-6-2-4-7(5-3-6)8(9)10;1-4(7)6-3-5(8)9-2/h2-5H,1H3;3H2,1-2H3,(H,6,7)
InChIKeyYNHPSYHNFUBYTD-UHFFFAOYSA-N
XLogP1.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.20
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-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate
CID 144799446
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
CID 46627936
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene?
The IUPAC name of methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene (CID 142273751) is methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene.
What is the SMILES notation for methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene?
The canonical SMILES for methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene is COC(=O)CNC(C)=O.Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene?
The InChIKey is YNHPSYHNFUBYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C5H9NO3/c1-6-2-4-7(5-3-6)8(9)10;1-4(7)6-3-5(8)9-2/h2-5H,1H3;3H2,1-2H3,(H,6,7).
What are the key properties of methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene?
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene has a molecular weight of 268.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene is sourced from PubChem (CID 142273751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).