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

C13H15ClN2O4 — CID 79841343

IUPAC(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-13(2)8-20-7-6-15(13)12(17)9-4-3-5-10(14)11(9)16(18)19/h3-5H,6-8H2,1-2H3
InChIKeyRBJZSIKNIAQMLC-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds2

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

(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 79841343) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID79841343
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-13(2)8-20-7-6-15(13)12(17)9-4-3-5-10(14)11(9)16(18)19/h3-5H,6-8H2,1-2H3
InChIKeyRBJZSIKNIAQMLC-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'}

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Related Compounds

(2-chloro-5-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 61225860
(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
(3,3-dimethylmorpholin-4-yl)-[2-(methylamino)phenyl]methanone
CID 61428483
4-(3-chloro-2-nitrobenzoyl)morpholine-3-carboxamide
CID 83097351
1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione
CID 110624363
(5-chloro-2-hydroxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 61430706
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
(2-bromo-3-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103752604
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392248

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone (CID 79841343) is (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is RBJZSIKNIAQMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(2)8-20-7-6-15(13)12(17)9-4-3-5-10(14)11(9)16(18)19/h3-5H,6-8H2,1-2H3.
What are the key properties of (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
(3-chloro-2-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 (3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 79841343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).