3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid

C13H16N2O6 — CID 43216807

IUPAC3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
SMILESCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-11-5-4-9(13(17)18)7-10(11)15(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVYKNPDIDAXAEOH-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.59
Rot. Bonds7

About 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid

3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid (PubChem CID 43216807) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
PubChem CID43216807
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
SMILESCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-11-5-4-9(13(17)18)7-10(11)15(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVYKNPDIDAXAEOH-UHFFFAOYSA-N
XLogP1.59
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.59
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

4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 102739601
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
CID 62114280
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 107673696
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid (CID 43216807) is 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid is CCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is VYKNPDIDAXAEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-11-5-4-9(13(17)18)7-10(11)15(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43216807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).