2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid

C13H16N2O6 — CID 102739601

IUPAC2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
SMILESCCCNC(=O)C(C)Oc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-9-4-5-11(15(19)20)10(7-9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMKUBJWKLONQSCZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.59
Rot. Bonds7

About 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid

2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid (PubChem CID 102739601) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
PubChem CID102739601
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
SMILESCCCNC(=O)C(C)Oc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-9-4-5-11(15(19)20)10(7-9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMKUBJWKLONQSCZ-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

3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
CID 62114280
2-(3-fluoro-4-nitrophenoxy)-N-(3-methylbutyl)propanamide
CID 79827324
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
2-(4-fluorophenoxy)-N-propylpropanamide
CID 21366860
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673
CID 91046691
CID 91046691
(2S)-2-(3-methoxyphenoxy)-N-propylpropanamide
CID 30392232

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid (CID 102739601) is 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid is CCCNC(=O)C(C)Oc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is MKUBJWKLONQSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-9-4-5-11(15(19)20)10(7-9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid?
2-nitro-5-[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 2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 102739601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).