methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate

C12H16N2O4 — CID 132558986

IUPACmethyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate
SMILESCOC(=O)C(c1cc([N+](=O)[O-])ccc1C)N(C)C
InChIInChI=1S/C12H16N2O4/c1-8-5-6-9(14(16)17)7-10(8)11(13(2)3)12(15)18-4/h5-7,11H,1-4H3
InChIKeyYTIZFQMFUFEWTP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate

methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate (PubChem CID 132558986) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate
PubChem CID132558986
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate
SMILESCOC(=O)C(c1cc([N+](=O)[O-])ccc1C)N(C)C
InChIInChI=1S/C12H16N2O4/c1-8-5-6-9(14(16)17)7-10(8)11(13(2)3)12(15)18-4/h5-7,11H,1-4H3
InChIKeyYTIZFQMFUFEWTP-UHFFFAOYSA-N
XLogP1.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate (CID 132558986) is methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate is COC(=O)C(c1cc([N+](=O)[O-])ccc1C)N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate?
The InChIKey is YTIZFQMFUFEWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-5-6-9(14(16)17)7-10(8)11(13(2)3)12(15)18-4/h5-7,11H,1-4H3.
What are the key properties of methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate?
methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate has a molecular weight of 252.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)-2-(2-methyl-5-nitrophenyl)acetate is sourced from PubChem (CID 132558986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).