(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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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).