(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone

C13H15ClN2O4 — CID 115930941

IUPAC(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone
SMILESCCC1COCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O4/c1-2-9-8-20-7-6-15(9)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,9H,2,6-8H2,1H3
InChIKeyBPVJPGWZRNDHMD-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds3

About (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone

(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone (PubChem CID 115930941) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone
PubChem CID115930941
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone
SMILESCCC1COCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O4/c1-2-9-8-20-7-6-15(9)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,9H,2,6-8H2,1H3
InChIKeyBPVJPGWZRNDHMD-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-3-nitrophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 115930981
4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide
CID 115931399
(3-ethylmorpholin-4-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
CID 115549366
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168
(3-ethylmorpholin-4-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 62169101
(5-amino-2-chlorophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43611591
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366
(2-amino-5-chlorophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43611588
(5-ethyl-2-methylmorpholin-4-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103800414
[5-chloro-2-(propylamino)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 62170445
[4-(aminomethyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 43611605

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone (CID 115930941) is (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone is CCC1COCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone?
The InChIKey is BPVJPGWZRNDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-2-9-8-20-7-6-15(9)13(17)10-4-3-5-11(12(10)14)16(18)19/h3-5,9H,2,6-8H2,1H3.
What are the key properties of (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone?
(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone has a molecular weight of 298.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone is sourced from PubChem (CID 115930941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).