2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid

C11H14N2O5 — CID 84747838

IUPAC2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
SMILESCN(CCO)C(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-12(5-6-14)10(11(15)16)8-3-2-4-9(7-8)13(17)18/h2-4,7,10,14H,5-6H2,1H3,(H,15,16)
InChIKeySELKUDMBFHBFRV-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.64
Rot. Bonds6

About 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid

2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid (PubChem CID 84747838) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
PubChem CID84747838
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
SMILESCN(CCO)C(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-12(5-6-14)10(11(15)16)8-3-2-4-9(7-8)13(17)18/h2-4,7,10,14H,5-6H2,1H3,(H,15,16)
InChIKeySELKUDMBFHBFRV-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
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

(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
CID 107483075
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-[benzoyl-(prop-2-ynylamino)amino]-2-(3-nitrophenyl)acetic acid
CID 88524829
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
CID 90851100
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid (CID 84747838) is 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid is CN(CCO)C(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid?
The InChIKey is SELKUDMBFHBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-12(5-6-14)10(11(15)16)8-3-2-4-9(7-8)13(17)18/h2-4,7,10,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid?
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid has a molecular weight of 254.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 84747838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).