(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile

C14H15N3O4 — CID 96996535

IUPAC(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
SMILESCCc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-2-10-3-4-11(7-13(10)17(19)20)14(18)16-5-6-21-9-12(16)8-15/h3-4,7,12H,2,5-6,9H2,1H3/t12-/m0/s1
InChIKeyPINPZSVZXPOMPW-LBPRGKRZSA-N
MW289.29 g/mol
LogP1.52
Rot. Bonds3

About (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile

(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile (PubChem CID 96996535) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
PubChem CID96996535
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
SMILESCCc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-2-10-3-4-11(7-13(10)17(19)20)14(18)16-5-6-21-9-12(16)8-15/h3-4,7,12H,2,5-6,9H2,1H3/t12-/m0/s1
InChIKeyPINPZSVZXPOMPW-LBPRGKRZSA-N
XLogP1.52
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
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

(3S)-4-(4-acetylbenzoyl)morpholine-3-carbonitrile
CID 96570106
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
CID 119216524
[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119437346
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
CID 62680319
5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile
CID 71865856
[(3R)-3-(5-methylfuran-2-yl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 97317232
[(2S,3R)-2,3-dimethylmorpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 99695566
4-ethyl-3-nitrobenzamide
CID 57169483
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile
CID 125131193

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile?
The IUPAC name of (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile (CID 96996535) is (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile.
What is the SMILES notation for (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile?
The canonical SMILES for (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile is CCc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile?
The InChIKey is PINPZSVZXPOMPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-10-3-4-11(7-13(10)17(19)20)14(18)16-5-6-21-9-12(16)8-15/h3-4,7,12H,2,5-6,9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile?
(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile is sourced from PubChem (CID 96996535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).