2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid

C13H16N2O5 — CID 66435040

IUPAC2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C13H16N2O5/c16-13(17)7-12-9-14(5-6-20-12)8-10-1-3-11(4-2-10)15(18)19/h1-4,12H,5-9H2,(H,16,17)
InChIKeyONGFGMYRTWNFKZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.27
Rot. Bonds5

About 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid

2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid (PubChem CID 66435040) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
PubChem CID66435040
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C13H16N2O5/c16-13(17)7-12-9-14(5-6-20-12)8-10-1-3-11(4-2-10)15(18)19/h1-4,12H,5-9H2,(H,16,17)
InChIKeyONGFGMYRTWNFKZ-UHFFFAOYSA-N
XLogP1.27
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
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

[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
2-[4-[(4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433866
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]acetic acid
CID 66433927
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
2-[(2-ethoxyphenoxy)methyl]-4-[(4-nitrophenyl)methyl]morpholine
CID 11176211
1-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491183
2-[4-(5-nitro-2-pyridinyl)morpholin-2-yl]acetic acid
CID 66433050
(4-nitrophenyl) N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]carbamate
CID 11775024
1-(4-ethylmorpholin-2-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 78946835
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300
2-[4-[(3-bromothiophen-2-yl)methyl]morpholin-2-yl]acetic acid
CID 66435818

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid (CID 66435040) is 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
The InChIKey is ONGFGMYRTWNFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-13(17)7-12-9-14(5-6-20-12)8-10-1-3-11(4-2-10)15(18)19/h1-4,12H,5-9H2,(H,16,17).
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid?
2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 66435040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).