2-(2-hydroxyethylamino)-5-nitrobenzoate

C9H9N2O5- — CID 7062941

IUPAC2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C9H10N2O5/c12-4-3-10-8-2-1-6(11(15)16)5-7(8)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)/p-1
InChIKeyZCXBRELULXFLOW-UHFFFAOYSA-M
MW225.18 g/mol
LogP-0.64
Rot. Bonds5

About 2-(2-hydroxyethylamino)-5-nitrobenzoate

2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 7062941) has the molecular formula C9H9N2O5- and a molecular weight of 225.18 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID7062941
Molecular FormulaC9H9N2O5-
Molecular Weight225.18 g/mol
Exact Mass225.05
IUPAC Name2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C9H10N2O5/c12-4-3-10-8-2-1-6(11(15)16)5-7(8)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)/p-1
InChIKeyZCXBRELULXFLOW-UHFFFAOYSA-M
XLogP-0.64
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate
CID 88521051
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970916
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
5-nitro-2-(pentylamino)benzoic acid
CID 29269659

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 7062941) is 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for 2-(2-hydroxyethylamino)-5-nitrobenzoate is O=C([O-])c1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is ZCXBRELULXFLOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O5/c12-4-3-10-8-2-1-6(11(15)16)5-7(8)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)/p-1.
What are the key properties of 2-(2-hydroxyethylamino)-5-nitrobenzoate?
2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 225.18 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7062941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).