6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine

C11H14ClN3O2 — CID 79180812

IUPAC6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
SMILESCC1CN(c2nc(Cl)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C11H14ClN3O2/c1-7-5-14(6-8(7)2)11-9(15(16)17)3-4-10(12)13-11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMHZMWORGBHURPA-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.74
Rot. Bonds2

About 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine

6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine (PubChem CID 79180812) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine.

Molecular Properties

Compound Name6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
PubChem CID79180812
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine
SMILESCC1CN(c2nc(Cl)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C11H14ClN3O2/c1-7-5-14(6-8(7)2)11-9(15(16)17)3-4-10(12)13-11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyMHZMWORGBHURPA-UHFFFAOYSA-N
XLogP2.74
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,6R)-4-(6-chloro-3-nitro-2-pyridinyl)-2,6-dimethylmorpholine
CID 104959790
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203
[4-(6-chloro-3-nitro-2-pyridinyl)-6-methylmorpholin-2-yl]methanol
CID 102933958
1-(6-chloro-3-nitro-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 55158602
1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710216
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
CID 81132745
2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856689
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
CID 62775570
(2S,4R)-1-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 7100462
6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 81469195
N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide
CID 102736823
1-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine?
The IUPAC name of 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine (CID 79180812) is 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine.
What is the SMILES notation for 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine?
The canonical SMILES for 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine is CC1CN(c2nc(Cl)ccc2[N+](=O)[O-])CC1C.
What is the InChIKey of 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine?
The InChIKey is MHZMWORGBHURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-7-5-14(6-8(7)2)11-9(15(16)17)3-4-10(12)13-11/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine?
6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine has a molecular weight of 255.70 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-3-nitropyridine is sourced from PubChem (CID 79180812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).