2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid

C11H14N2O5 — CID 112576860

IUPAC2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
SMILESCCN(CCO)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-12(6-7-14)10-8(11(15)16)4-3-5-9(10)13(17)18/h3-5,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyGOHGDTFLVQGZFB-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.11
Rot. Bonds6

About 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid

2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid (PubChem CID 112576860) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
PubChem CID112576860
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
SMILESCCN(CCO)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-12(6-7-14)10-8(11(15)16)4-3-5-9(10)13(17)18/h3-5,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyGOHGDTFLVQGZFB-UHFFFAOYSA-N
XLogP1.11
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.11
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

2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
CID 115932531

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid (CID 112576860) is 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid is CCN(CCO)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid?
The InChIKey is GOHGDTFLVQGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-12(6-7-14)10-8(11(15)16)4-3-5-9(10)13(17)18/h3-5,14H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid?
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 112576860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).