3-morpholin-4-yl-5-nitrobenzoic acid

C11H12N2O5 — CID 59817793

IUPAC3-morpholin-4-yl-5-nitrobenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h5-7H,1-4H2,(H,14,15)
InChIKeyQCZNAJKUTLQEDI-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.13
Rot. Bonds3

About 3-morpholin-4-yl-5-nitrobenzoic acid

3-morpholin-4-yl-5-nitrobenzoic acid (PubChem CID 59817793) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-morpholin-4-yl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-5-nitrobenzoic acid
PubChem CID59817793
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-morpholin-4-yl-5-nitrobenzoic acid
SMILESO=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h5-7H,1-4H2,(H,14,15)
InChIKeyQCZNAJKUTLQEDI-UHFFFAOYSA-N
XLogP1.13
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.13
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

N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid
CID 158405345
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
3-amino-5-morpholin-4-ylbenzoic acid
CID 67513749
(3R)-1-(3-morpholin-4-yl-5-nitrophenyl)pyrrolidin-3-ol
CID 69320000
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
3,5-dinitrobenzoic acid;piperazine
CID 54602431
4-[3-(cyclopropyloxymethyl)-5-nitrophenyl]morpholine
CID 177331560
4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
CID 69322898
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-5-nitrobenzoic acid?
The IUPAC name of 3-morpholin-4-yl-5-nitrobenzoic acid (CID 59817793) is 3-morpholin-4-yl-5-nitrobenzoic acid.
What is the SMILES notation for 3-morpholin-4-yl-5-nitrobenzoic acid?
The canonical SMILES for 3-morpholin-4-yl-5-nitrobenzoic acid is O=C(O)c1cc(N2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-morpholin-4-yl-5-nitrobenzoic acid?
The InChIKey is QCZNAJKUTLQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-11(15)8-5-9(7-10(6-8)13(16)17)12-1-3-18-4-2-12/h5-7H,1-4H2,(H,14,15).
What are the key properties of 3-morpholin-4-yl-5-nitrobenzoic acid?
3-morpholin-4-yl-5-nitrobenzoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-5-nitrobenzoic acid is sourced from PubChem (CID 59817793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).