2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid

C12H14N2O6 — CID 60708232

IUPAC2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
SMILESCc1cc(NC(=O)COCC(=O)O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H14N2O6/c1-7-3-9(10(14(18)19)4-8(7)2)13-11(15)5-20-6-12(16)17/h3-4H,5-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPLLKBQSBQSSJMJ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid

2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid (PubChem CID 60708232) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
PubChem CID60708232
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
SMILESCc1cc(NC(=O)COCC(=O)O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H14N2O6/c1-7-3-9(10(14(18)19)4-8(7)2)13-11(15)5-20-6-12(16)17/h3-4H,5-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPLLKBQSBQSSJMJ-UHFFFAOYSA-N
XLogP1.25
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8709034
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
2-(2-bromophenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 7466857
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4201775
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3930220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid (CID 60708232) is 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid is Cc1cc(NC(=O)COCC(=O)O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid?
The InChIKey is PLLKBQSBQSSJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7-3-9(10(14(18)19)4-8(7)2)13-11(15)5-20-6-12(16)17/h3-4H,5-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid?
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid has a molecular weight of 282.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 60708232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).