methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene

C12H17N3O5 — CID 91321532

IUPACmethyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene
SMILESCNC(=O)N(C)CC(=O)OC.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H12N2O3.C6H5NO2/c1-7-6(10)8(2)4-5(9)11-3;8-7(9)6-4-2-1-3-5-6/h4H2,1-3H3,(H,7,10);1-5H
InChIKeyDORSHAUZEGKPLM-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.03
Rot. Bonds3

About methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene

methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene (PubChem CID 91321532) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene.

Molecular Properties

Compound Namemethyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene
PubChem CID91321532
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene
SMILESCNC(=O)N(C)CC(=O)OC.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H12N2O3.C6H5NO2/c1-7-6(10)8(2)4-5(9)11-3;8-7(9)6-4-2-1-3-5-6/h4H2,1-3H3,(H,7,10);1-5H
InChIKeyDORSHAUZEGKPLM-UHFFFAOYSA-N
XLogP1.03
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.03
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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene?
The IUPAC name of methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene (CID 91321532) is methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene.
What is the SMILES notation for methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene?
The canonical SMILES for methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene is CNC(=O)N(C)CC(=O)OC.O=[N+]([O-])c1ccccc1.
What is the InChIKey of methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene?
The InChIKey is DORSHAUZEGKPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3.C6H5NO2/c1-7-6(10)8(2)4-5(9)11-3;8-7(9)6-4-2-1-3-5-6/h4H2,1-3H3,(H,7,10);1-5H.
What are the key properties of methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene?
methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene has a molecular weight of 283.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(methylcarbamoyl)amino]acetate;nitrobenzene is sourced from PubChem (CID 91321532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).