4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide

C12H13N3O5 — CID 83096234

IUPAC4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c13-12(17)11-7-20-4-3-14(11)9-2-1-8(6-16)5-10(9)15(18)19/h1-2,5-6,11H,3-4,7H2,(H2,13,17)
InChIKeyOVNQVKBKVGXGMX-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.10
Rot. Bonds4

About 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide

4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide (PubChem CID 83096234) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
PubChem CID83096234
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c13-12(17)11-7-20-4-3-14(11)9-2-1-8(6-16)5-10(9)15(18)19/h1-2,5-6,11H,3-4,7H2,(H2,13,17)
InChIKeyOVNQVKBKVGXGMX-UHFFFAOYSA-N
XLogP0.10
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide?
The IUPAC name of 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide (CID 83096234) is 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide.
What is the SMILES notation for 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide?
The canonical SMILES for 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide is NC(=O)C1COCCN1c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide?
The InChIKey is OVNQVKBKVGXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c13-12(17)11-7-20-4-3-14(11)9-2-1-8(6-16)5-10(9)15(18)19/h1-2,5-6,11H,3-4,7H2,(H2,13,17).
What are the key properties of 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide?
4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide has a molecular weight of 279.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide is sourced from PubChem (CID 83096234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).