5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine

C11H13BrN2O2S — CID 55176770

IUPAC5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)cnc1SCC1CCCC1
InChIInChI=1S/C11H13BrN2O2S/c12-9-5-10(14(15)16)11(13-6-9)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyWBTDVJHBVPBEFB-UHFFFAOYSA-N
MW317.21 g/mol
LogP4.03
Rot. Bonds4

About 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine

5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine (PubChem CID 55176770) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
PubChem CID55176770
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)cnc1SCC1CCCC1
InChIInChI=1S/C11H13BrN2O2S/c12-9-5-10(14(15)16)11(13-6-9)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyWBTDVJHBVPBEFB-UHFFFAOYSA-N
XLogP4.03
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 54.03
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

5-bromo-2-(cyclobutylmethoxy)-3-nitropyridine
CID 45158681
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
CID 55177345
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
CID 61374136
5-bromo-2-[(1-methylpiperidin-3-yl)methoxy]-3-nitropyridine
CID 165373797
4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 61227488
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919408
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 62026506
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
The IUPAC name of 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine (CID 55176770) is 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
The canonical SMILES for 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine is O=[N+]([O-])c1cc(Br)cnc1SCC1CCCC1.
What is the InChIKey of 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
The InChIKey is WBTDVJHBVPBEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-9-5-10(14(15)16)11(13-6-9)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2.
What are the key properties of 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine has a molecular weight of 317.21 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopentylmethylsulfanyl)-3-nitropyridine is sourced from PubChem (CID 55176770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).