3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid

C13H16N2O5 — CID 115932332

IUPAC3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCCC1CCCO1
InChIInChI=1S/C13H16N2O5/c16-13(17)10-4-1-5-11(15(18)19)12(10)14-7-6-9-3-2-8-20-9/h1,4-5,9,14H,2-3,6-8H2,(H,16,17)
InChIKeyCGNZGGOICRFFNZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.27
Rot. Bonds6

About 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid

3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid (PubChem CID 115932332) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
PubChem CID115932332
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCCC1CCCO1
InChIInChI=1S/C13H16N2O5/c16-13(17)10-4-1-5-11(15(18)19)12(10)14-7-6-9-3-2-8-20-9/h1,4-5,9,14H,2-3,6-8H2,(H,16,17)
InChIKeyCGNZGGOICRFFNZ-UHFFFAOYSA-N
XLogP2.27
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.27
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

5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
6-methyl-5-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 80718009
4-[2-[(2R)-oxolan-2-yl]ethylamino]quinoline-8-carboxylic acid
CID 167745414
3-nitro-2-(octylamino)benzoic acid
CID 115932549
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid (CID 115932332) is 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1NCCC1CCCO1.
What is the InChIKey of 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid?
The InChIKey is CGNZGGOICRFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13(17)10-4-1-5-11(15(18)19)12(10)14-7-6-9-3-2-8-20-9/h1,4-5,9,14H,2-3,6-8H2,(H,16,17).
What are the key properties of 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid?
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 115932332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).