3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid

C12H15N3O5 — CID 115932186

IUPAC3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
SMILESCCCNC(=O)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-2-6-13-10(16)7-14-11-8(12(17)18)4-3-5-9(11)15(19)20/h3-5,14H,2,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyWQNKYCGNOPJAJM-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.23
Rot. Bonds7

About 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid

3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid (PubChem CID 115932186) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
PubChem CID115932186
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
SMILESCCCNC(=O)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-2-6-13-10(16)7-14-11-8(12(17)18)4-3-5-9(11)15(19)20/h3-5,14H,2,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyWQNKYCGNOPJAJM-UHFFFAOYSA-N
XLogP1.23
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.23
H-Bond Donors ≤ 53
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-2-(octylamino)benzoic acid
CID 115932549
2-(2-nitroanilino)-N-propylacetamide
CID 43398638
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
CID 106237946
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
CID 114111177
2-[(3-bromo-5-nitro-4-pyridinyl)amino]-N-propylacetamide
CID 103877884
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid?
The IUPAC name of 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid (CID 115932186) is 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid.
What is the SMILES notation for 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid?
The canonical SMILES for 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid is CCCNC(=O)CNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid?
The InChIKey is WQNKYCGNOPJAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-6-13-10(16)7-14-11-8(12(17)18)4-3-5-9(11)15(19)20/h3-5,14H,2,6-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid?
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid is sourced from PubChem (CID 115932186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).