2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one

C14H15N3O4 — CID 134865492

IUPAC2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
SMILES[C-]#[N+]C(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1
InChIInChI=1S/C14H15N3O4/c1-15-13(14(18)16-6-8-21-9-7-16)10-11-2-4-12(5-3-11)17(19)20/h2-5,13H,6-10H2
InChIKeySLRDLNDCCRKYQW-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.28
Rot. Bonds4

About 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one

2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one (PubChem CID 134865492) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
PubChem CID134865492
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
SMILES[C-]#[N+]C(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1
InChIInChI=1S/C14H15N3O4/c1-15-13(14(18)16-6-8-21-9-7-16)10-11-2-4-12(5-3-11)17(19)20/h2-5,13H,6-10H2
InChIKeySLRDLNDCCRKYQW-UHFFFAOYSA-N
XLogP1.28
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione
CID 46887259
2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione
CID 101234827
2-isocyano-1-morpholin-4-ylbutan-1-one
CID 134865549
N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 87848916
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 872333
2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
CID 54324305
N'-[4-(4-nitrophenyl)butyl]morpholine-4-carboximidamide
CID 86778468
(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 90702551
2-methyl-1-morpholin-4-yl-3-(4-propan-2-ylphenyl)propan-1-one
CID 110674004

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one (CID 134865492) is 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one is [C-]#[N+]C(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1.
What is the InChIKey of 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one?
The InChIKey is SLRDLNDCCRKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-15-13(14(18)16-6-8-21-9-7-16)10-11-2-4-12(5-3-11)17(19)20/h2-5,13H,6-10H2.
What are the key properties of 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one?
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one has a molecular weight of 289.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 134865492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).