4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid

C12H14N2O6 — CID 43216805

IUPAC4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)N(C)C
InChIInChI=1S/C12H14N2O6/c1-7(11(15)13(2)3)20-10-5-4-8(12(16)17)6-9(10)14(18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyLOJZYMVQHYCIME-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.15
Rot. Bonds5

About 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid

4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid (PubChem CID 43216805) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
PubChem CID43216805
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)N(C)C
InChIInChI=1S/C12H14N2O6/c1-7(11(15)13(2)3)20-10-5-4-8(12(16)17)6-9(10)14(18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyLOJZYMVQHYCIME-UHFFFAOYSA-N
XLogP1.15
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43379835
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide
CID 116542020
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid?
The IUPAC name of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid (CID 43216805) is 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid?
The canonical SMILES for 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid is CC(Oc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)N(C)C.
What is the InChIKey of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid?
The InChIKey is LOJZYMVQHYCIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(11(15)13(2)3)20-10-5-4-8(12(16)17)6-9(10)14(18)19/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid?
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid is sourced from PubChem (CID 43216805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).