2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid

C12H14N2O6 — CID 43472834

IUPAC2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid
SMILESCCN(C)C(=O)COc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-3-13(2)11(15)7-20-10-5-4-8(14(18)19)6-9(10)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyPZBPWTXZQKAIOZ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.15
Rot. Bonds6

About 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid

2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid (PubChem CID 43472834) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid
PubChem CID43472834
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid
SMILESCCN(C)C(=O)COc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-3-13(2)11(15)7-20-10-5-4-8(14(18)19)6-9(10)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyPZBPWTXZQKAIOZ-UHFFFAOYSA-N
XLogP1.15
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.15
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

2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
2-(2-acetyl-4-nitrophenoxy)-N-cyclopropyl-N-methylacetamide
CID 115774350
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid (CID 43472834) is 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid is CCN(C)C(=O)COc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid?
The InChIKey is PZBPWTXZQKAIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-13(2)11(15)7-20-10-5-4-8(14(18)19)6-9(10)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid?
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid is sourced from PubChem (CID 43472834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).