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

C13H14N2O6 — CID 66421162

IUPAC2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H14N2O6/c16-12(17)7-9-8-14(5-6-21-9)13(18)10-3-1-2-4-11(10)15(19)20/h1-4,9H,5-8H2,(H,16,17)
InChIKeyVXODFTSGPRVNIM-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.91
Rot. Bonds4

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

2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid (PubChem CID 66421162) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
PubChem CID66421162
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H14N2O6/c16-12(17)7-9-8-14(5-6-21-9)13(18)10-3-1-2-4-11(10)15(19)20/h1-4,9H,5-8H2,(H,16,17)
InChIKeyVXODFTSGPRVNIM-UHFFFAOYSA-N
XLogP0.91
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.91
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

[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81210238
2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 119248742
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
2-[(2S)-4-[2-(2-phenylethyl)benzoyl]morpholin-2-yl]acetic acid
CID 124702643
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
2-[4-(2-ethylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248776
2-[4-(3-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66434767
2-[(2R)-4-(2-pyrazol-1-ylbenzoyl)morpholin-2-yl]acetic acid
CID 124704985
2-[4-(2-prop-2-enoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248384
2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248779
2-[4-(2,5-dihydroxybenzoyl)morpholin-2-yl]acetic acid
CID 107721729
2-[4-(1H-indole-4-carbonyl)morpholin-2-yl]acetic acid
CID 66434575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid (CID 66421162) is 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)c2ccccc2[N+](=O)[O-])CCO1.
What is the InChIKey of 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid?
The InChIKey is VXODFTSGPRVNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-12(17)7-9-8-14(5-6-21-9)13(18)10-3-1-2-4-11(10)15(19)20/h1-4,9H,5-8H2,(H,16,17).
What are the key properties of 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid?
2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid has a molecular weight of 294.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 66421162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).