(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone

C14H17ClN2O4 — CID 79831111

IUPAC(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C14H17ClN2O4/c1-9-7-16(8-14(2,3)21-9)13(18)10-5-4-6-11(15)12(10)17(19)20/h4-6,9H,7-8H2,1-3H3
InChIKeyMIXLGEFWNQYOHC-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.89
Rot. Bonds2

About (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone

(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone (PubChem CID 79831111) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
PubChem CID79831111
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C14H17ClN2O4/c1-9-7-16(8-14(2,3)21-9)13(18)10-5-4-6-11(15)12(10)17(19)20/h4-6,9H,7-8H2,1-3H3
InChIKeyMIXLGEFWNQYOHC-UHFFFAOYSA-N
XLogP2.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.89
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'}

Analyze (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 115548782
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(2,3-dihydroxyphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 114344244
(4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 47432382
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
(5-amino-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62161116
(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392248
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(2-hydrazinylphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62249835
(2,5-dichloro-4-pyridinyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 114918341
(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone (CID 79831111) is (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC(C)(C)O1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
The InChIKey is MIXLGEFWNQYOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-7-16(8-14(2,3)21-9)13(18)10-5-4-6-11(15)12(10)17(19)20/h4-6,9H,7-8H2,1-3H3.
What are the key properties of (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone?
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone has a molecular weight of 312.75 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 79831111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).