2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide

C12H12N4O4 — CID 78946196

IUPAC2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
SMILESN#CC1CN(C(=O)Nc2cccc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C12H12N4O4/c13-7-11-8-15(4-5-20-11)12(17)14-9-2-1-3-10(6-9)16(18)19/h1-3,6,11H,4-5,8H2,(H,14,17)
InChIKeyFTKVEFISKJDVCE-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.35
Rot. Bonds2

About 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide

2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide (PubChem CID 78946196) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
PubChem CID78946196
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
SMILESN#CC1CN(C(=O)Nc2cccc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C12H12N4O4/c13-7-11-8-15(4-5-20-11)12(17)14-9-2-1-3-10(6-9)16(18)19/h1-3,6,11H,4-5,8H2,(H,14,17)
InChIKeyFTKVEFISKJDVCE-UHFFFAOYSA-N
XLogP1.35
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.35
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

2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
(2S)-2-cyano-N-pyridin-3-ylmorpholine-4-carboxamide
CID 97204217
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115678992
4-(2-hydrazinyl-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115937240
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878
4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
CID 79674820
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide?
The IUPAC name of 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide (CID 78946196) is 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide.
What is the SMILES notation for 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide?
The canonical SMILES for 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide is N#CC1CN(C(=O)Nc2cccc([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide?
The InChIKey is FTKVEFISKJDVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-7-11-8-15(4-5-20-11)12(17)14-9-2-1-3-10(6-9)16(18)19/h1-3,6,11H,4-5,8H2,(H,14,17).
What are the key properties of 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide?
2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide is sourced from PubChem (CID 78946196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).