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

C12H14ClN3O4 — CID 103730924

IUPAC(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-12(2)7-20-4-3-15(12)11(17)8-5-10(13)14-6-9(8)16(18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyKFLFPOLAZBBRSP-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.89
Rot. Bonds2

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

(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 103730924) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID103730924
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
SMILESCC1(C)COCCN1C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-12(2)7-20-4-3-15(12)11(17)8-5-10(13)14-6-9(8)16(18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyKFLFPOLAZBBRSP-UHFFFAOYSA-N
XLogP1.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
(2,5-difluoro-3-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 107121968
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 113251152
(3-chloro-4-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 82781748
(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103734032
(2-chloro-5-nitro-4-pyridinyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113356775
(5-chloro-2-hydroxyphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 61430706
[5-chloro-2-(propylamino)-4-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 114922944
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone (CID 103730924) is (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone is CC1(C)COCCN1C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is KFLFPOLAZBBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-12(2)7-20-4-3-15(12)11(17)8-5-10(13)14-6-9(8)16(18)19/h5-6H,3-4,7H2,1-2H3.
What are the key properties of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone?
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 299.71 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 103730924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).