3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid

C12H11N3O5 — CID 82784039

IUPAC3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
SMILESN#CC1CN(c2cc(C(=O)O)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H11N3O5/c13-6-9-7-14(3-4-20-9)11-5-8(12(16)17)1-2-10(11)15(18)19/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyHRAJPOCGXWPWSV-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.02
Rot. Bonds3

About 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid

3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid (PubChem CID 82784039) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
PubChem CID82784039
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
SMILESN#CC1CN(c2cc(C(=O)O)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H11N3O5/c13-6-9-7-14(3-4-20-9)11-5-8(12(16)17)1-2-10(11)15(18)19/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyHRAJPOCGXWPWSV-UHFFFAOYSA-N
XLogP1.02
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile
CID 103269477
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
4-(5-methyl-4-nitro-2-pyridinyl)morpholine-2-carbonitrile
CID 83268548

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid?
The IUPAC name of 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid (CID 82784039) is 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid is N#CC1CN(c2cc(C(=O)O)ccc2[N+](=O)[O-])CCO1.
What is the InChIKey of 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid?
The InChIKey is HRAJPOCGXWPWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c13-6-9-7-14(3-4-20-9)11-5-8(12(16)17)1-2-10(11)15(18)19/h1-2,5,9H,3-4,7H2,(H,16,17).
What are the key properties of 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid?
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 82784039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).