5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid

C14H18N2O5 — CID 70955057

IUPAC5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
SMILESCC1(C)COCCN1Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-14(2)9-21-6-5-15(14)8-10-3-4-12(16(19)20)11(7-10)13(17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyXNYQBNFLOUVDTF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.90
Rot. Bonds4

About 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid (PubChem CID 70955057) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
PubChem CID70955057
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
SMILESCC1(C)COCCN1Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-14(2)9-21-6-5-15(14)8-10-3-4-12(16(19)20)11(7-10)13(17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyXNYQBNFLOUVDTF-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

1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
2-amino-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 61429705
[4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]boronic acid
CID 54970969
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 70955481
4-[(3,3-dimethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974238
5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid
CID 58018326
(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 82781748
5-[(3,3-dimethylmorpholin-4-yl)methyl]furan-3-carboxylic acid
CID 62269405
[5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]hydrazine
CID 62245156
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 70955482

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid (CID 70955057) is 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid is CC1(C)COCCN1Cc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid?
The InChIKey is XNYQBNFLOUVDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2)9-21-6-5-15(14)8-10-3-4-12(16(19)20)11(7-10)13(17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid?
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-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 5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid is sourced from PubChem (CID 70955057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).