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

C13H16N2O6 — CID 102739673

IUPAC5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
SMILESCC(C)N(C)C(=O)COc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-8(2)14(3)12(16)7-21-9-4-5-11(15(19)20)10(6-9)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyPASBSQZTVFCKGO-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.54
Rot. Bonds6

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

5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid (PubChem CID 102739673) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
PubChem CID102739673
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
SMILESCC(C)N(C)C(=O)COc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-8(2)14(3)12(16)7-21-9-4-5-11(15(19)20)10(6-9)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyPASBSQZTVFCKGO-UHFFFAOYSA-N
XLogP1.54
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.54
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

5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
N-(1-aminopropan-2-yl)-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide;hydrochloride
CID 119582603
5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
CID 43128779
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
2-(3-fluoro-4-methylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 107171511
CID 91046691
CID 91046691
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 102739601

Frequently Asked Questions

What is the IUPAC name of 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid (CID 102739673) is 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid is CC(C)N(C)C(=O)COc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid?
The InChIKey is PASBSQZTVFCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(2)14(3)12(16)7-21-9-4-5-11(15(19)20)10(6-9)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid?
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 102739673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).