(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone

C13H15ClN2O4 — CID 61225860

IUPAC(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-13(2)8-20-6-5-15(13)12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyRUTPWJPHJDKPLS-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds2

About (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone

(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 61225860) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID61225860
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-13(2)8-20-6-5-15(13)12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyRUTPWJPHJDKPLS-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-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-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 82781748
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103730924
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
2-[4-chloro-3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 110304632
(3,3-dimethylmorpholin-4-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103865329
(2,5-dibromophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 114371991
3-(3,4-dichlorophenyl)-1-(3,3-dimethylmorpholin-4-yl)propan-1-one
CID 110304613
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(5-bromo-2-hydroxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103627209
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone (CID 61225860) is (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is RUTPWJPHJDKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(2)8-20-6-5-15(13)12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 298.73 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 61225860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).