2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid

C13H15N3O6 — CID 2383716

IUPAC2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O6/c17-12(18)8-14-13(19)10-2-1-9(7-11(10)16(20)21)15-3-5-22-6-4-15/h1-2,7H,3-6,8H2,(H,14,19)(H,17,18)
InChIKeyTUPKFAMJKIEURT-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.25
Rot. Bonds5

About 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid

2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid (PubChem CID 2383716) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid
PubChem CID2383716
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O6/c17-12(18)8-14-13(19)10-2-1-9(7-11(10)16(20)21)15-3-5-22-6-4-15/h1-2,7H,3-6,8H2,(H,14,19)(H,17,18)
InChIKeyTUPKFAMJKIEURT-UHFFFAOYSA-N
XLogP0.25
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.25
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

1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
CID 118893174
N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide
CID 9489245
4-(4-ethenyl-3-nitrophenyl)morpholine
CID 141147402
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311

Frequently Asked Questions

What is the IUPAC name of 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid (CID 2383716) is 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid is O=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid?
The InChIKey is TUPKFAMJKIEURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c17-12(18)8-14-13(19)10-2-1-9(7-11(10)16(20)21)15-3-5-22-6-4-15/h1-2,7H,3-6,8H2,(H,14,19)(H,17,18).
What are the key properties of 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid?
2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid has a molecular weight of 309.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 2383716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).