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

C13H15ClN2O4 — CID 82781748

IUPAC(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c1-13(2)8-20-6-5-15(13)12(17)9-3-4-11(16(18)19)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyFVVWWSUBACAGBA-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds2

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

(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 82781748) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID82781748
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c1-13(2)8-20-6-5-15(13)12(17)9-3-4-11(16(18)19)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyFVVWWSUBACAGBA-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)-(1,4-oxazepan-4-yl)methanone
CID 82780556
(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380
(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103730924
(4-amino-3-hydroxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107074853
(3-amino-4-methylphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 61428416
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
[4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 55983927
(3,3-dimethylmorpholin-4-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 110353758

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone (CID 82781748) is (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is FVVWWSUBACAGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-13(2)8-20-6-5-15(13)12(17)9-3-4-11(16(18)19)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone?
(3-chloro-4-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-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 82781748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).