2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid

C14H18N2O5 — CID 104825886

IUPAC2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
SMILESCC1CN(Cc2cccc([N+](=O)[O-])c2C(=O)O)C(C)CO1
InChIInChI=1S/C14H18N2O5/c1-9-8-21-10(2)6-15(9)7-11-4-3-5-12(16(19)20)13(11)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyUIJNIFYEXLOZDL-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.90
Rot. Bonds4

About 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid

2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid (PubChem CID 104825886) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
PubChem CID104825886
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
SMILESCC1CN(Cc2cccc([N+](=O)[O-])c2C(=O)O)C(C)CO1
InChIInChI=1S/C14H18N2O5/c1-9-8-21-10(2)6-15(9)7-11-4-3-5-12(16(19)20)13(11)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyUIJNIFYEXLOZDL-UHFFFAOYSA-N
XLogP1.90
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.90
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-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-nitrobenzoic acid
CID 104825911
2,5-dimethyl-4-[(2-methylphenyl)methyl]morpholine
CID 75808664
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
CID 104825630
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid (CID 104825886) is 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid is CC1CN(Cc2cccc([N+](=O)[O-])c2C(=O)O)C(C)CO1.
What is the InChIKey of 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid?
The InChIKey is UIJNIFYEXLOZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-8-21-10(2)6-15(9)7-11-4-3-5-12(16(19)20)13(11)14(17)18/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid?
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).