2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid

C12H13N3O6 — CID 83098123

IUPAC2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
SMILESNC(=O)C1COCCN1c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H13N3O6/c13-11(16)10-6-21-4-3-14(10)9-2-1-7(15(19)20)5-8(9)12(17)18/h1-2,5,10H,3-4,6H2,(H2,13,16)(H,17,18)
InChIKeyFSUCFPXBIGPPIH-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.02
Rot. Bonds4

About 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid

2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid (PubChem CID 83098123) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
PubChem CID83098123
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
SMILESNC(=O)C1COCCN1c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H13N3O6/c13-11(16)10-6-21-4-3-14(10)9-2-1-7(15(19)20)5-8(9)12(17)18/h1-2,5,10H,3-4,6H2,(H2,13,16)(H,17,18)
InChIKeyFSUCFPXBIGPPIH-UHFFFAOYSA-N
XLogP-0.02
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.02
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

4-(2-fluoro-5-nitrobenzoyl)morpholine-3-carboxamide
CID 83097346
4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
CID 83096234
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
4-(4-amino-2-cyanophenyl)morpholine-3-carboxamide
CID 83094570
4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
methyl 5-amino-2-(3-carbamoylmorpholin-4-yl)benzoate
CID 83095654
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
4-(2-amino-4-bromophenyl)morpholine-3-carboxamide
CID 83094303
4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid
CID 83096397
(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 25312508
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
4-[3-(ethylamino)-5-nitrophenyl]morpholine-3-carboxamide
CID 83099245

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid (CID 83098123) is 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid is NC(=O)C1COCCN1c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid?
The InChIKey is FSUCFPXBIGPPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c13-11(16)10-6-21-4-3-14(10)9-2-1-7(15(19)20)5-8(9)12(17)18/h1-2,5,10H,3-4,6H2,(H2,13,16)(H,17,18).
What are the key properties of 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid?
2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid has a molecular weight of 295.25 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 83098123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).