(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

C12H14ClN3O3S — CID 103734032

IUPAC(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])CC(C)S1
InChIInChI=1S/C12H14ClN3O3S/c1-7-5-15(6-8(2)20-7)12(17)9-3-11(13)14-4-10(9)16(18)19/h3-4,7-8H,5-6H2,1-2H3
InChIKeyTYFSEWOLXXKSDD-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.61
Rot. Bonds2

About (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone

(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (PubChem CID 103734032) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
PubChem CID103734032
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])CC(C)S1
InChIInChI=1S/C12H14ClN3O3S/c1-7-5-15(6-8(2)20-7)12(17)9-3-11(13)14-4-10(9)16(18)19/h3-4,7-8H,5-6H2,1-2H3
InChIKeyTYFSEWOLXXKSDD-UHFFFAOYSA-N
XLogP2.61
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.61
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

azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(2-chloro-5-nitro-4-pyridinyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113356775
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 113251152
methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
CID 103733033
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 103733728
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995
(2-amino-5-chloro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 114923710
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103730924
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone (CID 103734032) is (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])CC(C)S1.
What is the InChIKey of (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is TYFSEWOLXXKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-7-5-15(6-8(2)20-7)12(17)9-3-11(13)14-4-10(9)16(18)19/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of (2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone?
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 315.78 g/mol, XLogP of 2.61, 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)-(2,6-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 103734032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).