5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid

C12H14N2O6 — CID 107937682

IUPAC5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-5-20-7-11(15)13-10-4-3-8(14(18)19)6-9(10)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyHGHWDGQSOMBMMA-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.66
Rot. Bonds7

About 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid

5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid (PubChem CID 107937682) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
PubChem CID107937682
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-5-20-7-11(15)13-10-4-3-8(14(18)19)6-9(10)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyHGHWDGQSOMBMMA-UHFFFAOYSA-N
XLogP1.66
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-2-nitrophenyl)-2-propoxyacetamide
CID 114018733
5-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]benzoic acid
CID 759752
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937657
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
CID 63110695
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
2-hydroxy-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018262
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid?
The IUPAC name of 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid (CID 107937682) is 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid?
The canonical SMILES for 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid is CCCOCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid?
The InChIKey is HGHWDGQSOMBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-5-20-7-11(15)13-10-4-3-8(14(18)19)6-9(10)12(16)17/h3-4,6H,2,5,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid?
5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 107937682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).