5-(2-hydroxyethylamino)-2-nitrobenzoic acid

C9H10N2O5 — CID 60649633

IUPAC5-(2-hydroxyethylamino)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(NCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c12-4-3-10-6-1-2-8(11(15)16)7(5-6)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)
InChIKeyUKRYHBOXAJAZMW-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.70
Rot. Bonds5

About 5-(2-hydroxyethylamino)-2-nitrobenzoic acid

5-(2-hydroxyethylamino)-2-nitrobenzoic acid (PubChem CID 60649633) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 5-(2-hydroxyethylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2-hydroxyethylamino)-2-nitrobenzoic acid
PubChem CID60649633
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name5-(2-hydroxyethylamino)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(NCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c12-4-3-10-6-1-2-8(11(15)16)7(5-6)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14)
InChIKeyUKRYHBOXAJAZMW-UHFFFAOYSA-N
XLogP0.70
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.70
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

5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
CID 61404474
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
CID 168541449
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylamino)-2-nitrobenzoic acid?
The IUPAC name of 5-(2-hydroxyethylamino)-2-nitrobenzoic acid (CID 60649633) is 5-(2-hydroxyethylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2-hydroxyethylamino)-2-nitrobenzoic acid?
The canonical SMILES for 5-(2-hydroxyethylamino)-2-nitrobenzoic acid is O=C(O)c1cc(NCCO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-hydroxyethylamino)-2-nitrobenzoic acid?
The InChIKey is UKRYHBOXAJAZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-4-3-10-6-1-2-8(11(15)16)7(5-6)9(13)14/h1-2,5,10,12H,3-4H2,(H,13,14).
What are the key properties of 5-(2-hydroxyethylamino)-2-nitrobenzoic acid?
5-(2-hydroxyethylamino)-2-nitrobenzoic acid has a molecular weight of 226.19 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 60649633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).