methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate

C12H14BrN3O4 — CID 62004545

IUPACmethyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14BrN3O4/c1-20-12(17)8-2-4-15(5-3-8)11-10(16(18)19)6-9(13)7-14-11/h6-8H,2-5H2,1H3
InChIKeyZUVLCPRXTMJVOJ-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.14
Rot. Bonds3

About methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate

methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 62004545) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate
PubChem CID62004545
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Namemethyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14BrN3O4/c1-20-12(17)8-2-4-15(5-3-8)11-10(16(18)19)6-9(13)7-14-11/h6-8H,2-5H2,1H3
InChIKeyZUVLCPRXTMJVOJ-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate (CID 62004545) is methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is ZUVLCPRXTMJVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-20-12(17)8-2-4-15(5-3-8)11-10(16(18)19)6-9(13)7-14-11/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate?
methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 344.17 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 62004545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).