4-morpholin-4-yl-5-nitrophthalic acid

C12H12N2O7 — CID 4615082

IUPAC4-morpholin-4-yl-5-nitrophthalic acid
SMILESO=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H12N2O7/c15-11(16)7-5-9(13-1-3-21-4-2-13)10(14(19)20)6-8(7)12(17)18/h5-6H,1-4H2,(H,15,16)(H,17,18)
InChIKeyVIWDRQPVRLNBCT-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.83
Rot. Bonds4

About 4-morpholin-4-yl-5-nitrophthalic acid

4-morpholin-4-yl-5-nitrophthalic acid (PubChem CID 4615082) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 4-morpholin-4-yl-5-nitrophthalic acid.

Molecular Properties

Compound Name4-morpholin-4-yl-5-nitrophthalic acid
PubChem CID4615082
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name4-morpholin-4-yl-5-nitrophthalic acid
SMILESO=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H12N2O7/c15-11(16)7-5-9(13-1-3-21-4-2-13)10(14(19)20)6-8(7)12(17)18/h5-6H,1-4H2,(H,15,16)(H,17,18)
InChIKeyVIWDRQPVRLNBCT-UHFFFAOYSA-N
XLogP0.83
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
5-morpholin-4-yl-8-nitronaphthalene-1-carboxylic acid
CID 54858952
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
CID 11463094
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-5-nitrophthalic acid?
The IUPAC name of 4-morpholin-4-yl-5-nitrophthalic acid (CID 4615082) is 4-morpholin-4-yl-5-nitrophthalic acid.
What is the SMILES notation for 4-morpholin-4-yl-5-nitrophthalic acid?
The canonical SMILES for 4-morpholin-4-yl-5-nitrophthalic acid is O=C(O)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 4-morpholin-4-yl-5-nitrophthalic acid?
The InChIKey is VIWDRQPVRLNBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c15-11(16)7-5-9(13-1-3-21-4-2-13)10(14(19)20)6-8(7)12(17)18/h5-6H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 4-morpholin-4-yl-5-nitrophthalic acid?
4-morpholin-4-yl-5-nitrophthalic acid has a molecular weight of 296.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-5-nitrophthalic acid is sourced from PubChem (CID 4615082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).