3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine

C15H21BrN4O2 — CID 133395997

IUPAC3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
SMILESCC1CCCN1C1CCN(c2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C15H21BrN4O2/c1-11-3-2-6-19(11)12-4-7-18(8-5-12)15-14(16)9-13(10-17-15)20(21)22/h9-12H,2-8H2,1H3
InChIKeyCWVUHXPZVSGFBB-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.21
Rot. Bonds3

About 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine

3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine (PubChem CID 133395997) has the molecular formula C15H21BrN4O2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
PubChem CID133395997
Molecular FormulaC15H21BrN4O2
Molecular Weight369.26 g/mol
Exact Mass368.08
IUPAC Name3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
SMILESCC1CCCN1C1CCN(c2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C15H21BrN4O2/c1-11-3-2-6-19(11)12-4-7-18(8-5-12)15-14(16)9-13(10-17-15)20(21)22/h9-12H,2-8H2,1H3
InChIKeyCWVUHXPZVSGFBB-UHFFFAOYSA-N
XLogP3.21
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
1-(3-bromo-5-nitro-2-pyridinyl)-5-methylpiperidin-3-amine
CID 79994412
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
(1R,2S,3R)-4-(3-bromo-5-nitro-2-pyridinyl)-2,3-dimethyl-1,4-thiazinane 1-oxide
CID 99107216
3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
CID 133450840
1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363138
3-bromo-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyridin-2-amine
CID 83026346
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine?
The IUPAC name of 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine (CID 133395997) is 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine?
The canonical SMILES for 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine is CC1CCCN1C1CCN(c2ncc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine?
The InChIKey is CWVUHXPZVSGFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O2/c1-11-3-2-6-19(11)12-4-7-18(8-5-12)15-14(16)9-13(10-17-15)20(21)22/h9-12H,2-8H2,1H3.
What are the key properties of 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine?
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine has a molecular weight of 369.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133395997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).